3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione

C18H20N2S — CID 115551695

IUPAC3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCCCCc1ccc(-n2c(=S)[nH]c3cccc(C)c32)cc1
InChIInChI=1S/C18H20N2S/c1-3-4-7-14-9-11-15(12-10-14)20-17-13(2)6-5-8-16(17)19-18(20)21/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyZLRBCWHPQBNXGR-UHFFFAOYSA-N
MW296.44 g/mol
LogP5.34
Rot. Bonds4

About 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551695) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551695
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCCCCc1ccc(-n2c(=S)[nH]c3cccc(C)c32)cc1
InChIInChI=1S/C18H20N2S/c1-3-4-7-14-9-11-15(12-10-14)20-17-13(2)6-5-8-16(17)19-18(20)21/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyZLRBCWHPQBNXGR-UHFFFAOYSA-N
XLogP5.34
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-butylphenyl)-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-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289797
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
4-methyl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 113333949
1-(4-propylphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295643
5-(2,6-dimethylphenyl)-11-(4-hexylphenyl)-2,8-dimethylindolo[3,2-b]carbazole
CID 129133621
1-(4-butylphenyl)-5-(chloromethyl)triazole
CID 56772053
CID 174005636
CID 174005636
1-butyl-4-nonylbenzene
CID 59545302
4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
CID 115551794
3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
CID 82088501

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551695) is 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione is CCCCc1ccc(-n2c(=S)[nH]c3cccc(C)c32)cc1.
What is the InChIKey of 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is ZLRBCWHPQBNXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-3-4-7-14-9-11-15(12-10-14)20-17-13(2)6-5-8-16(17)19-18(20)21/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 296.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).