4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione

C17H18N2S — CID 115551617

IUPAC4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C17H18N2S/c1-11(2)13-7-9-14(10-8-13)19-16-12(3)5-4-6-15(16)18-17(19)20/h4-11H,1-3H3,(H,18,20)
InChIKeyBYNPMESTFBYLFU-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.12
Rot. Bonds2

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

4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione (PubChem CID 115551617) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
PubChem CID115551617
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C17H18N2S/c1-11(2)13-7-9-14(10-8-13)19-16-12(3)5-4-6-15(16)18-17(19)20/h4-11H,1-3H3,(H,18,20)
InChIKeyBYNPMESTFBYLFU-UHFFFAOYSA-N
XLogP5.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.12
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

3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551695
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione (CID 115551617) is 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(-c3ccc(C(C)C)cc3)c12.
What is the InChIKey of 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is BYNPMESTFBYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-11(2)13-7-9-14(10-8-13)19-16-12(3)5-4-6-15(16)18-17(19)20/h4-11H,1-3H3,(H,18,20).
What are the key properties of 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 282.41 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).