Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10156
- Core Entity Id
- 14450
- Source Entity Count
- 1
- Preferred Name
- Allylthiocyanate
- Name En
- Pubchem Id
- 69816
- Smiles Canonical
- C=CCSC#N
- Molecular Formula
- C4H5NS
- Molecular Weight
- 99.1580
- Inchikey
- IFVYHJRLWCUVBB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
- Isomeric Smiles
- C=CCSC#N
- Cas Id
- Ob Score
- Mol Logp
- 1.3867
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allylthiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allylthiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allylthiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allylthiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
GUI ZHU YANG JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(prop-2-en-1-ylsulfanyl)carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(prop-2-en-1-ylsulfanyl)carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Thiocyanato-1-propene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Thiocyanato-1-propene
Role
alias
Source
HERB_v2
Preferred
No
Name
764-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
764-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl thiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl thiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylrhodanid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allylrhodanid
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylrhodanid [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allylrhodanid [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiocyanic acid, 2-propenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiocyanic acid, 2-propenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiocyanic acid, allyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiocyanic acid, allyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
prop-2-enyl thiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
prop-2-enyl thiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GUI ZHU YANG JIE(prop-2-en-1-ylsulfanyl)carbonitrile3-Thiocyanato-1-propene764-49-8Allyl thiocyanateAllylrhodanidAllylrhodanid [German]Thiocyanic acid, 2-propenyl esterThiocyanic acid, allyl esterprop-2-enyl thiocyanate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015267
Npass
NPC133313
Tcmid
956
Pub Chem
69816
Tcmbank
TCMBANKIN040578
Etcm Ingredient
Allylthiocyanate
Itcmdb Generated
ITX-INGREDIENT-4C53D6D49FA8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
Mol Wt
99.15799999999999
Mol Log P
1.38668
In Ch Ikey
IFVYHJRLWCUVBB-UHFFFAOYSA-N
Tcm Name2
GUI ZHU YANG JIE
Mol2 Path
/TCM_database/2007_3d_all/00956.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.297
Num Hacceptors
2
Isomeric Smiles
C=CCSC#N
Canonical Smiles
C=CCSC#N
Herb Alias Names
Allyl thiocyanate764-49-8AllylrhodanidThiocyanic acid, 2-propenyl esterThiocyanic acid, allyl esterprop-2-enyl thiocyanate(prop-2-en-1-ylsulfanyl)carbonitrile3-Thiocyanato-1-propeneAllylrhodanid [German]
Molecular Weight
99.010
Molecular Weight
99.16 g/mol
Molecular Formula
C4H5NS
Molecular Formula
C4H5NS
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.094
Quantitative Estimate Of Drug Likeness（Qed）
0.297