4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

C15H10ClN3S — CID 115552025

IUPAC4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESCc1cccc2[nH]c(=S)n(-c3cc(C#N)ccc3Cl)c12
InChIInChI=1S/C15H10ClN3S/c1-9-3-2-4-12-14(9)19(15(20)18-12)13-7-10(8-17)5-6-11(13)16/h2-7H,1H3,(H,18,20)
InChIKeyUJPDHOGMIXBSNA-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.52
Rot. Bonds1

About 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 115552025) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID115552025
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESCc1cccc2[nH]c(=S)n(-c3cc(C#N)ccc3Cl)c12
InChIInChI=1S/C15H10ClN3S/c1-9-3-2-4-12-14(9)19(15(20)18-12)13-7-10(8-17)5-6-11(13)16/h2-7H,1H3,(H,18,20)
InChIKeyUJPDHOGMIXBSNA-UHFFFAOYSA-N
XLogP4.52
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 115552025) is 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is Cc1cccc2[nH]c(=S)n(-c3cc(C#N)ccc3Cl)c12.
What is the InChIKey of 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is UJPDHOGMIXBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c1-9-3-2-4-12-14(9)19(15(20)18-12)13-7-10(8-17)5-6-11(13)16/h2-7H,1H3,(H,18,20).
What are the key properties of 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 299.79 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 115552025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).