4-methylsulfanyl-1H-benzimidazole-2-carbonitrile

C9H7N3S — CID 130850915

IUPAC4-methylsulfanyl-1H-benzimidazole-2-carbonitrile
SMILESCSc1cccc2[nH]c(C#N)nc12
InChIInChI=1S/C9H7N3S/c1-13-7-4-2-3-6-9(7)12-8(5-10)11-6/h2-4H,1H3,(H,11,12)
InChIKeyAEXGZRBCPJJLJI-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.16
Rot. Bonds1

About 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile

4-methylsulfanyl-1H-benzimidazole-2-carbonitrile (PubChem CID 130850915) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1H-benzimidazole-2-carbonitrile
PubChem CID130850915
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name4-methylsulfanyl-1H-benzimidazole-2-carbonitrile
SMILESCSc1cccc2[nH]c(C#N)nc12
InChIInChI=1S/C9H7N3S/c1-13-7-4-2-3-6-9(7)12-8(5-10)11-6/h2-4H,1H3,(H,11,12)
InChIKeyAEXGZRBCPJJLJI-UHFFFAOYSA-N
XLogP2.16
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile (CID 130850915) is 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile is CSc1cccc2[nH]c(C#N)nc12.
What is the InChIKey of 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile?
The InChIKey is AEXGZRBCPJJLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-13-7-4-2-3-6-9(7)12-8(5-10)11-6/h2-4H,1H3,(H,11,12).
What are the key properties of 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile?
4-methylsulfanyl-1H-benzimidazole-2-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1H-benzimidazole-2-carbonitrile is sourced from PubChem (CID 130850915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).