2-methyl-N-phenylbenzimidazole-1-carbothioamide

C15H13N3S — CID 21206381

IUPAC2-methyl-N-phenylbenzimidazole-1-carbothioamide
SMILESCc1nc2ccccc2n1C(=S)Nc1ccccc1
InChIInChI=1S/C15H13N3S/c1-11-16-13-9-5-6-10-14(13)18(11)15(19)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,19)
InChIKeyFQEAISSSGUALTP-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.59
Rot. Bonds1

About 2-methyl-N-phenylbenzimidazole-1-carbothioamide

2-methyl-N-phenylbenzimidazole-1-carbothioamide (PubChem CID 21206381) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-methyl-N-phenylbenzimidazole-1-carbothioamide.

Molecular Properties

Compound Name2-methyl-N-phenylbenzimidazole-1-carbothioamide
PubChem CID21206381
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name2-methyl-N-phenylbenzimidazole-1-carbothioamide
SMILESCc1nc2ccccc2n1C(=S)Nc1ccccc1
InChIInChI=1S/C15H13N3S/c1-11-16-13-9-5-6-10-14(13)18(11)15(19)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,19)
InChIKeyFQEAISSSGUALTP-UHFFFAOYSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-N-phenylbenzimidazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methylbenzimidazole-1-carbodithioate;hydrochloride
CID 122182169
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide
CID 155531934
2-methyl-N-phenylbenzimidazol-1-amine
CID 15532784
(2-chlorophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 791264
(2-bromophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 791448
1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea
CID 9237587
2-methylbenzimidazole-1-carbonitrile
CID 10942715
2-methylbutan-2-yl 2-methylbenzimidazole-1-carboxylate
CID 67187186
N-(2-methylbenzimidazol-1-yl)benzamide
CID 71380365
N-(4-iodophenyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755726
trimethyl-(2-methylbenzimidazol-1-yl)silane
CID 12646875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-phenylbenzimidazole-1-carbothioamide?
The IUPAC name of 2-methyl-N-phenylbenzimidazole-1-carbothioamide (CID 21206381) is 2-methyl-N-phenylbenzimidazole-1-carbothioamide.
What is the SMILES notation for 2-methyl-N-phenylbenzimidazole-1-carbothioamide?
The canonical SMILES for 2-methyl-N-phenylbenzimidazole-1-carbothioamide is Cc1nc2ccccc2n1C(=S)Nc1ccccc1.
What is the InChIKey of 2-methyl-N-phenylbenzimidazole-1-carbothioamide?
The InChIKey is FQEAISSSGUALTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-11-16-13-9-5-6-10-14(13)18(11)15(19)17-12-7-3-2-4-8-12/h2-10H,1H3,(H,17,19).
What are the key properties of 2-methyl-N-phenylbenzimidazole-1-carbothioamide?
2-methyl-N-phenylbenzimidazole-1-carbothioamide has a molecular weight of 267.36 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-phenylbenzimidazole-1-carbothioamide is sourced from PubChem (CID 21206381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).