Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35471
- Core Entity Id
- 42616
- Source Entity Count
- 1
- Preferred Name
- Trans-3-methylthioacrylamide
- Name En
- Pubchem Id
- 15178436
- Smiles Canonical
- CC=CC(=S)N
- Molecular Formula
- C4H7NS
- Molecular Weight
- 101.1740
- Inchikey
- CZHWGVWPNCAWOR-NSCUHMNNSA-N
- Inchi
- InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
- Isomeric Smiles
- C/C=C/C(=S)N
- Cas Id
- Ob Score
- Mol Logp
- 0.8486
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-3-methylthioacrylamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-3-methylthioacrylamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-3-methylthioacrylamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-but-2-enethioamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-but-2-enethioamide
Role
alias
Source
HERB_v2
Preferred
No
Name
36846-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
36846-63-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006361677
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006361677
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3869742
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3869742
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3869749
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3869749
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-but-2-enethioamide36846-63-6AKOS006361677SCHEMBL3869742SCHEMBL3869749
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046681
Tcmid
14750
Pub Chem
15178436
Tcmbank
TCMBANKIN018708
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C4H7NS/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
Mol Wt
101.174
Smiles
CC=CC(=S)N
Mol Log P
0.8486
In Ch Ikey
CZHWGVWPNCAWOR-NSCUHMNNSA-N
Num Hdonors
1
Drug Likeness
0.391
Num Hacceptors
1
Isomeric Smiles
C/C=C/C(=S)N
Canonical Smiles
CC=CC(=S)N
Herb Alias Names
(E)-but-2-enethioamideSCHEMBL3869742SCHEMBL3869749AKOS00636167736846-63-6
Molecular Weight
101.17 g/mol
Molecular Formula
C4H7NS
Molecular Formula
C4H7NS
Num Rotatable Bonds
1