4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile

C15H8N4S — CID 672446

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N
InChIInChI=1S/C15H8N4S/c16-8-10-5-6-12(7-11(10)9-17)20-15-18-13-3-1-2-4-14(13)19-15/h1-7H,(H,18,19)
InChIKeyUYUPRLAVMWQEKR-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.46
Rot. Bonds2

About 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile

4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 672446) has the molecular formula C15H8N4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID672446
Molecular FormulaC15H8N4S
Molecular Weight276.32 g/mol
Exact Mass276.05
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N
InChIInChI=1S/C15H8N4S/c16-8-10-5-6-12(7-11(10)9-17)20-15-18-13-3-1-2-4-14(13)19-15/h1-7H,(H,18,19)
InChIKeyUYUPRLAVMWQEKR-UHFFFAOYSA-N
XLogP3.46
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile (CID 672446) is 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile is N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is UYUPRLAVMWQEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4S/c16-8-10-5-6-12(7-11(10)9-17)20-15-18-13-3-1-2-4-14(13)19-15/h1-7H,(H,18,19).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 276.32 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 672446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).