6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione

C17H18N2S — CID 104591837

IUPAC6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC(C)c1ccccc1
InChIInChI=1S/C17H18N2S/c1-12-8-9-16-15(10-12)18-17(20)19(16)11-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyUSUATGSLRHOBFY-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.81
Rot. Bonds3

About 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione

6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione (PubChem CID 104591837) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione
PubChem CID104591837
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC(C)c1ccccc1
InChIInChI=1S/C17H18N2S/c1-12-8-9-16-15(10-12)18-17(20)19(16)11-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyUSUATGSLRHOBFY-UHFFFAOYSA-N
XLogP4.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
6-methyl-3-(2-phenylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 104591854
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401
5-methyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
CID 104592057
6-methyl-3-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 55122237
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione (CID 104591837) is 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2CC(C)c1ccccc1.
What is the InChIKey of 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is USUATGSLRHOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-8-9-16-15(10-12)18-17(20)19(16)11-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20).
What are the key properties of 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione?
6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 282.41 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104591837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).