1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C15H10ClN3OS — CID 104718302

IUPAC1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCOc1ccc(Cl)c(-n2c(=S)[nH]c3c(C#N)cccc32)c1
InChIInChI=1S/C15H10ClN3OS/c1-20-10-5-6-11(16)13(7-10)19-12-4-2-3-9(8-17)14(12)18-15(19)21/h2-7H,1H3,(H,18,21)
InChIKeyOVLZFIWLMLMPFB-UHFFFAOYSA-N
MW315.79 g/mol
LogP4.22
Rot. Bonds2

About 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718302) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718302
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCOc1ccc(Cl)c(-n2c(=S)[nH]c3c(C#N)cccc32)c1
InChIInChI=1S/C15H10ClN3OS/c1-20-10-5-6-11(16)13(7-10)19-12-4-2-3-9(8-17)14(12)18-15(19)21/h2-7H,1H3,(H,18,21)
InChIKeyOVLZFIWLMLMPFB-UHFFFAOYSA-N
XLogP4.22
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493
1-(4-bromo-2,3-dichlorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107791503
1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107645339
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718227
4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile
CID 129299370
1-(2-bromo-4-fluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718171
1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718511
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718152
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718302) is 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is COc1ccc(Cl)c(-n2c(=S)[nH]c3c(C#N)cccc32)c1.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is OVLZFIWLMLMPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c1-20-10-5-6-11(16)13(7-10)19-12-4-2-3-9(8-17)14(12)18-15(19)21/h2-7H,1H3,(H,18,21).
What are the key properties of 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 315.79 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).