Details of the Drug

General Information of Drug (ID: DMS6RHD)

Drug Name

4-Fluorobenzenemethanethiol

Synonyms

4-Fluorobenzyl mercaptan; 15894-04-9; (4-Fluorophenyl)methanethiol; 4-Fluoro benzyl mercaptan; 4-fluorobenzylmercaptan; 4-Fluorobenzenemethanethiol; p-Fluorotoluene-alpha-thiol; 4-fluorophenylmethanethiol; 4-fluoro-alpha-toluenethiol; Benzenemethanethiol, 4-fluoro-; (4-fluoro-phenyl)-methanethiol; CHEMBL1224558; 4-Fluorobenzyl mercaptan, 96%; RKTRHMNWVZRZJQ-UHFFFAOYSA-N; 4-fluorobenzylthiol; EINECS 240-031-9; 4-fluorobenzyl thiol; PubChem6855; 4-fluorobenzylmercaptane; AC1Q4NST; p-fluorobenzenemethanethiol; ACMC-209dj5

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

142.2

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C7H7FS
IUPAC Name: (4-fluorophenyl)methanethiol
Canonical SMILES: C1=CC(=CC=C1CS)F
InChI: InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: RKTRHMNWVZRZJQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 85171
CAS Number: 15894-04-9
TTD ID: D0PR7L

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.