3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

C14H6ClF2N3S — CID 107809056

IUPAC3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c(Cl)c1
InChIInChI=1S/C14H6ClF2N3S/c15-8-5-7(6-18)1-4-11(8)20-13-10(19-14(20)21)3-2-9(16)12(13)17/h1-5H,(H,19,21)
InChIKeyHODBFSYDWPFPLL-UHFFFAOYSA-N
MW321.74 g/mol
LogP4.49
Rot. Bonds1

About 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile

3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 107809056) has the molecular formula C14H6ClF2N3S and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID107809056
Molecular FormulaC14H6ClF2N3S
Molecular Weight321.74 g/mol
Exact Mass320.99
IUPAC Name3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c(Cl)c1
InChIInChI=1S/C14H6ClF2N3S/c15-8-5-7(6-18)1-4-11(8)20-13-10(19-14(20)21)3-2-9(16)12(13)17/h1-5H,(H,19,21)
InChIKeyHODBFSYDWPFPLL-UHFFFAOYSA-N
XLogP4.49
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
CID 107799531
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 62531346
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 115552025
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62532372
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 107809056) is 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is N#Cc1ccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is HODBFSYDWPFPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF2N3S/c15-8-5-7(6-18)1-4-11(8)20-13-10(19-14(20)21)3-2-9(16)12(13)17/h1-5H,(H,19,21).
What are the key properties of 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile has a molecular weight of 321.74 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107809056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).