2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile

C12H11N3S — CID 82128403

IUPAC2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCc1ccc(-n2ccnc2SCC#N)cc1
InChIInChI=1S/C12H11N3S/c1-10-2-4-11(5-3-10)15-8-7-14-12(15)16-9-6-13/h2-5,7-8H,9H2,1H3
InChIKeyNLMSFHHMDKBDTL-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.80
Rot. Bonds3

About 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile

2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 82128403) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID82128403
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCc1ccc(-n2ccnc2SCC#N)cc1
InChIInChI=1S/C12H11N3S/c1-10-2-4-11(5-3-10)15-8-7-14-12(15)16-9-6-13/h2-5,7-8H,9H2,1H3
InChIKeyNLMSFHHMDKBDTL-UHFFFAOYSA-N
XLogP2.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile (CID 82128403) is 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile is Cc1ccc(-n2ccnc2SCC#N)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is NLMSFHHMDKBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-10-2-4-11(5-3-10)15-8-7-14-12(15)16-9-6-13/h2-5,7-8H,9H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 82128403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).