3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile

C11H11N3S — CID 134444136

IUPAC3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile
SMILESCC(C)n1c(=S)[nH]c2cccc(C#N)c21
InChIInChI=1S/C11H11N3S/c1-7(2)14-10-8(6-12)4-3-5-9(10)13-11(14)15/h3-5,7H,1-2H3,(H,13,15)
InChIKeyMQWNACIMXCUCNS-UHFFFAOYSA-N
MW217.30 g/mol
LogP3.15
Rot. Bonds1

About 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile

3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile (PubChem CID 134444136) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile
PubChem CID134444136
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile
SMILESCC(C)n1c(=S)[nH]c2cccc(C#N)c21
InChIInChI=1S/C11H11N3S/c1-7(2)14-10-8(6-12)4-3-5-9(10)13-11(14)15/h3-5,7H,1-2H3,(H,13,15)
InChIKeyMQWNACIMXCUCNS-UHFFFAOYSA-N
XLogP3.15
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile (CID 134444136) is 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile is CC(C)n1c(=S)[nH]c2cccc(C#N)c21.
What is the InChIKey of 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile?
The InChIKey is MQWNACIMXCUCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-7(2)14-10-8(6-12)4-3-5-9(10)13-11(14)15/h3-5,7H,1-2H3,(H,13,15).
What are the key properties of 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile?
3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile has a molecular weight of 217.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-sulfanylidene-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 134444136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).