3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

C16H15ClN2OS — CID 115551641

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(Cl)c(C)cc1-n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C16H15ClN2OS/c1-9-5-4-6-12-15(9)19(16(21)18-12)13-7-10(2)11(17)8-14(13)20-3/h4-8H,1-3H3,(H,18,21)
InChIKeySATMKQCTLQUTTI-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.97
Rot. Bonds2

About 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551641) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551641
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(Cl)c(C)cc1-n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C16H15ClN2OS/c1-9-5-4-6-12-15(9)19(16(21)18-12)13-7-10(2)11(17)8-14(13)20-3/h4-8H,1-3H3,(H,18,21)
InChIKeySATMKQCTLQUTTI-UHFFFAOYSA-N
XLogP4.97
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione 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

3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 115552025
4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896157
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551641) is 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is COc1cc(Cl)c(C)cc1-n1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is SATMKQCTLQUTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-9-5-4-6-12-15(9)19(16(21)18-12)13-7-10(2)11(17)8-14(13)20-3/h4-8H,1-3H3,(H,18,21).
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 318.83 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).