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

C14H7Cl2N3S — CID 107809084

IUPAC3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3c(Cl)cccc32)c(Cl)c1
InChIInChI=1S/C14H7Cl2N3S/c15-9-2-1-3-12-13(9)18-14(20)19(12)11-5-4-8(7-17)6-10(11)16/h1-6H,(H,18,20)
InChIKeyBQEXFFAPBKVBDJ-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.87
Rot. Bonds1

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

3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (PubChem CID 107809084) has the molecular formula C14H7Cl2N3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
PubChem CID107809084
Molecular FormulaC14H7Cl2N3S
Molecular Weight320.20 g/mol
Exact Mass318.97
IUPAC Name3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3c(Cl)cccc32)c(Cl)c1
InChIInChI=1S/C14H7Cl2N3S/c15-9-2-1-3-12-13(9)18-14(20)19(12)11-5-4-8(7-17)6-10(11)16/h1-6H,(H,18,20)
InChIKeyBQEXFFAPBKVBDJ-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

4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
CID 115508494
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718152
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
4-(2-aminobenzimidazol-1-yl)-3-chlorobenzonitrile
CID 107809094

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile (CID 107809084) is 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is N#Cc1ccc(-n2c(=S)[nH]c3c(Cl)cccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
The InChIKey is BQEXFFAPBKVBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3S/c15-9-2-1-3-12-13(9)18-14(20)19(12)11-5-4-8(7-17)6-10(11)16/h1-6H,(H,18,20).
What are the key properties of 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile?
3-chloro-4-(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 3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107809084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).