2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile

C14H15N3S — CID 82132376

IUPAC2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCC(C)c1ccc(-n2ccnc2SCC#N)cc1
InChIInChI=1S/C14H15N3S/c1-11(2)12-3-5-13(6-4-12)17-9-8-16-14(17)18-10-7-15/h3-6,8-9,11H,10H2,1-2H3
InChIKeyZGILNTMQLYEAFJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.61
Rot. Bonds4

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

2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 82132376) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID82132376
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCC(C)c1ccc(-n2ccnc2SCC#N)cc1
InChIInChI=1S/C14H15N3S/c1-11(2)12-3-5-13(6-4-12)17-9-8-16-14(17)18-10-7-15/h3-6,8-9,11H,10H2,1-2H3
InChIKeyZGILNTMQLYEAFJ-UHFFFAOYSA-N
XLogP3.61
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile (CID 82132376) is 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile is CC(C)c1ccc(-n2ccnc2SCC#N)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is ZGILNTMQLYEAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-11(2)12-3-5-13(6-4-12)17-9-8-16-14(17)18-10-7-15/h3-6,8-9,11H,10H2,1-2H3.
What are the key properties of 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 82132376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).