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

C14H7Cl2N3S — CID 104836524

IUPAC4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C14H7Cl2N3S/c15-9-5-4-8(7-17)12(6-9)19-11-3-1-2-10(16)13(11)18-14(19)20/h1-6H,(H,18,20)
InChIKeyCWIDJHALGKHZKP-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.87
Rot. Bonds1

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

4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 104836524) has the molecular formula C14H7Cl2N3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID104836524
Molecular FormulaC14H7Cl2N3S
Molecular Weight320.20 g/mol
Exact Mass318.97
IUPAC Name4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(Cl)cc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C14H7Cl2N3S/c15-9-5-4-8(7-17)12(6-9)19-11-3-1-2-10(16)13(11)18-14(19)20/h1-6H,(H,18,20)
InChIKeyCWIDJHALGKHZKP-UHFFFAOYSA-N
XLogP4.87
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.87
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-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
4-chloro-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)benzonitrile
CID 79295482
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718302
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718227
1-(4-bromo-2,3-dichlorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107791503
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 104836524) is 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is N#Cc1ccc(Cl)cc1-n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is CWIDJHALGKHZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3S/c15-9-5-4-8(7-17)12(6-9)19-11-3-1-2-10(16)13(11)18-14(19)20/h1-6H,(H,18,20).
What are the key properties of 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 320.20 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 104836524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).