6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione

C17H18N2S — CID 63547293

IUPAC6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(CCn2c(=S)[nH]c3cc(C)ccc32)c1
InChIInChI=1S/C17H18N2S/c1-12-4-3-5-14(10-12)8-9-19-16-7-6-13(2)11-15(16)18-17(19)20/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
InChIKeyMBSURBDWKINVBB-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.56
Rot. Bonds3

About 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione

6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 63547293) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID63547293
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(CCn2c(=S)[nH]c3cc(C)ccc32)c1
InChIInChI=1S/C17H18N2S/c1-12-4-3-5-14(10-12)8-9-19-16-7-6-13(2)11-15(16)18-17(19)20/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)
InChIKeyMBSURBDWKINVBB-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547117
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659593
6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419458
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
4-ethyl-3-[2-(3-methylphenyl)ethyl]-1H-imidazole-2-thione
CID 81335561
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401
6-methyl-3-(2-phenylpropyl)-1H-benzimidazole-2-thione
CID 104591837
6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 113410810

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione (CID 63547293) is 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione is Cc1cccc(CCn2c(=S)[nH]c3cc(C)ccc32)c1.
What is the InChIKey of 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is MBSURBDWKINVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-4-3-5-14(10-12)8-9-19-16-7-6-13(2)11-15(16)18-17(19)20/h3-7,10-11H,8-9H2,1-2H3,(H,18,20).
What are the key properties of 6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 282.41 g/mol, XLogP of 4.56, 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-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).