Details of the Drug

General Information of Drug (ID: DMK5QYW)

Drug Name
BENZENEMETHANETHIOL
Synonyms
BENZYL MERCAPTAN; Benzenemethanethiol; Phenylmethanethiol; 100-53-8; Benzylthiol; Thiobenzyl alcohol; alpha-Toluenethiol; Benzyl hydrosulfide; (Mercaptomethyl)benzene; alpha-Mercaptotoluene; Benzylhydrosulfide; alpha-Toluolthiol; Phenylmethyl mercaptan; Benzylmercaptan; Toluene-alpha-thiol; benzyl thiol; Methanethiol, phenyl-; alpha-Tolyl mercaptan; phenyl-methanethiol; USAF ex-1509; .alpha.-Toluenethiol; Toluene, alpha-mercapto-; UNII-OS34A21OBZ; NSC 41897; benzyl-MERCAPTAN; .alpha.-Toluolthiol; FEMA No. 2147; CCRIS 9
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 124.21
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C7H8S
IUPAC Name
phenylmethanethiol
Canonical SMILES
C1=CC=C(C=C1)CS
InChI
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
UENWRTRMUIOCKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7509
ChEBI ID
CHEBI:137674
CAS Number
100-53-8
TTD ID
D00GYX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Indoleamine 2,3-dioxygenase 1 (IDO1) TTZJYKH I23O1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5126-9.