1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C15H9ClFN3S — CID 104718369

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H9ClFN3S/c16-11-6-9(4-5-12(11)17)8-20-13-3-1-2-10(7-18)14(13)19-15(20)21/h1-6H,8H2,(H,19,21)
InChIKeyPHZJTSWOFBFPNV-UHFFFAOYSA-N
MW317.78 g/mol
LogP4.41
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718369) has the molecular formula C15H9ClFN3S and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718369
Molecular FormulaC15H9ClFN3S
Molecular Weight317.78 g/mol
Exact Mass317.02
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H9ClFN3S/c16-11-6-9(4-5-12(11)17)8-20-13-3-1-2-10(7-18)14(13)19-15(20)21/h1-6H,8H2,(H,19,21)
InChIKeyPHZJTSWOFBFPNV-UHFFFAOYSA-N
XLogP4.41
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 54.41
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

2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
CID 162767100
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
3-[(3-chloro-4-fluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289727
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718324
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718227

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718369) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=S)n2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is PHZJTSWOFBFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3S/c16-11-6-9(4-5-12(11)17)8-20-13-3-1-2-10(7-18)14(13)19-15(20)21/h1-6H,8H2,(H,19,21).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 317.78 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).