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

C15H10ClN3S — CID 62269118

IUPAC4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=S)[nH]c3cccc(Cl)c32)cc1
InChIInChI=1S/C15H10ClN3S/c16-12-2-1-3-13-14(12)19(15(20)18-13)9-11-6-4-10(8-17)5-7-11/h1-7H,9H2,(H,18,20)
InChIKeyZPNJWGOBSCCTJP-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.27
Rot. Bonds2

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

4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile (PubChem CID 62269118) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
PubChem CID62269118
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=S)[nH]c3cccc(Cl)c32)cc1
InChIInChI=1S/C15H10ClN3S/c16-12-2-1-3-13-14(12)19(15(20)18-13)9-11-6-4-10(8-17)5-7-11/h1-7H,9H2,(H,18,20)
InChIKeyZPNJWGOBSCCTJP-UHFFFAOYSA-N
XLogP4.27
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile (CID 62269118) is 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(=S)[nH]c3cccc(Cl)c32)cc1.
What is the InChIKey of 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is ZPNJWGOBSCCTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c16-12-2-1-3-13-14(12)19(15(20)18-13)9-11-6-4-10(8-17)5-7-11/h1-7H,9H2,(H,18,20).
What are the key properties of 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 299.79 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62269118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).