Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32743
- Core Entity Id
- 39588
- Source Entity Count
- 1
- Preferred Name
- Scc
- Name En
- Pubchem Id
- 151277
- Smiles Canonical
- CC[S-].[Na+]
- Molecular Formula
- C4H8N2O3S
- Molecular Weight
- 164.1860
- Inchikey
- YOAUVDYBDJTJJP-REOHCLBHSA-N
- Inchi
- InChI=1S/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
- Isomeric Smiles
- C([C@@H](C(=O)O)N)SC(=O)N
- Cas Id
- 27607
- Ob Score
- 12.5089
- Mol Logp
- -0.7898
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scc
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
SCC
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
SCC
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scc
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scc
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-amino-3-carbamoylsulfanylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-amino-3-carbamoylsulfanylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Mercaptoethane
Role
alias
Source
TCMBank
Preferred
No
Name
2072-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2072-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
506818_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
5745-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5745-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
668575_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
75-08-1
Role
alias
Source
TCMBank
Preferred
No
Name
811-51-8
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26618
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-110137
Role
alias
Source
TCMBank
Preferred
No
Name
ALANINE, 3-THIOCARBAMOYL-, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
ALANINE, 3-THIOCARBAMOYL-, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aethanethiol
Role
alias
Source
TCMBank
Preferred
No
Name
Aethanethiol [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Aethylmercaptan
Role
alias
Source
TCMBank
Preferred
No
Name
Aethylmercaptan [German]
Role
alias
Source
TCMBank
Preferred
No
Name
E3708_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-837-3
Role
alias
Source
TCMBank
Preferred
No
Name
ETHYL MERCAPTAN
Role
alias
Source
TCMBank
Preferred
No
Name
Etantiolo
Role
alias
Source
TCMBank
Preferred
No
Name
Etantiolo [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Ethaanthiol
Role
alias
Source
TCMBank
Preferred
No
Name
Ethaanthiol [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanethiol
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanethiol (ethyl mercaptan)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanethiol solution
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl hydrosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl mercaptan [UN2363] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl sulfhydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl thioalcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylmercaptaan
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylmercaptaan [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylmerkaptan
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylmerkaptan [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Etilmercaptano
Role
alias
Source
TCMBank
Preferred
No
Name
Etilmercaptano [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
H-Cys(carbamoyl)-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Cys(carbamoyl)-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 814
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C2H6S/c1-2-3/h3H,2H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
L-CYSTEINE, S-(AMINOCARBONYL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-CYSTEINE, S-(AMINOCARBONYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LPG ethyl mercaptan 1010
Role
alias
Source
TCMBank
Preferred
No
Name
Mercaptan C2
Role
alias
Source
TCMBank
Preferred
No
Name
Mercaptoethane
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 93877
Role
alias
Source
TCMBank
Preferred
No
Name
QuadraPure Bis(ethyl mercaptan)
Role
alias
Source
TCMBank
Preferred
No
Name
QuadraPure DET
Role
alias
Source
TCMBank
Preferred
No
Name
S-Carbamoyl-L-cysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Carbamoyl-L-cysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Carbamoylcysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Carbamoylcysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Carbamyl-L-cysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Carbamyl-L-cysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Carbamylcysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Carbamylcysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
THIOETHYL GROUP
Role
alias
Source
TCMBank
Preferred
No
Name
Thioethanol
Role
alias
Source
TCMBank
Preferred
No
Name
Thioethyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
UN2363
Role
alias
Source
TCMBank
Preferred
No
Name
W527009_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W527505_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: SH2
Role
alias
Source
TCMBank
Preferred
No
Name
XL1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-amino-3-carbamoylsulfanylpropanoic acid1-Mercaptoethane2072-71-1506818_SUPELCO5745-86-8668575_ALDRICH75-08-1811-51-8AI3-26618AIDS-110137ALANINE, 3-THIOCARBAMOYL-, L-AethanethiolAethanethiol [German]AethylmercaptanAethylmercaptan [German]E3708_ALDRICHEINECS 200-837-3ETHYL MERCAPTANEtantioloEtantiolo [Italian]EthaanthiolEthaanthiol [Dutch]EthanethiolEthanethiol (ethyl mercaptan)Ethanethiol solutionEthyl hydrosulfideEthyl mercaptan [UN2363] [Flammable liquid]Ethyl sulfhydrateEthyl thioalcoholEthylmercaptaanEthylmercaptaan [Dutch]EthylmerkaptanEthylmerkaptan [Czech]EtilmercaptanoEtilmercaptano [Italian]H-Cys(carbamoyl)-OHHSDB 814InChI=1/C2H6S/c1-2-3/h3H,2H2,1HL-CYSTEINE, S-(AMINOCARBONYL)-LPG ethyl mercaptan 1010Mercaptan C2MercaptoethaneNSC 93877QuadraPure Bis(ethyl mercaptan)QuadraPure DETS-Carbamoyl-L-cysteineS-CarbamoylcysteineS-Carbamyl-L-cysteineS-CarbamylcysteineTHIOETHYL GROUPThioethanolThioethyl alcoholUN2363W527009_ALDRICHW527505_ALDRICHWLN: SH2XL1
Cross References
Trusted external identifiers retained for this final record.
Cas
75-08-1
Herb
HBIN043312
Tcmsp
MOL008703
Sym Map
SMIT09940
Pub Chem
1512772658824459711
Tcmbank
TCMBANKIN020494
Etcm Ingredient
SCC
Itcmdb Generated
ITX-INGREDIENT-1D96BF33E4FA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1
Mol Wt
164.186
Cas Id
27607
Smiles
CC[S-].[Na+]
Mol Log P
-0.7897999999999998
Version
v1,v2
In Ch Ikey
YOAUVDYBDJTJJP-REOHCLBHSA-N
Ob Score
12.50892512.5089253312.509
Suppress
0
Num Hdonors
3
Drug Likeness
0.506
Num Hacceptors
4
Isomeric Smiles
C([C@@H](C(=O)O)N)SC(=O)N
Molecule Weight
62.15
Canonical Smiles
C(C(C(=O)O)N)SC(=O)N
Herb Alias Names
H-Cys(carbamoyl)-OH2072-71-1S-Carbamoyl-L-cysteineS-CarbamylcysteineS-Carbamyl-L-cysteineS-Carbamoylcysteine(2R)-2-amino-3-carbamoylsulfanylpropanoic acidL-CYSTEINE, S-(AMINOCARBONYL)-5745-86-8ALANINE, 3-THIOCARBAMOYL-, L-
Molecular Weight
62.020
Molecular Weight
84.12 g/mol
Molecular Formula
C2H6S
Molecular Formula
C2H5NaS
Molecular Formula
C4H8N2O3S
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.397