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

C14H15N3S — CID 134010477

IUPAC2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCC(C)c1ccccc1-n1ccnc1SCC#N
InChIInChI=1S/C14H15N3S/c1-11(2)12-5-3-4-6-13(12)17-9-8-16-14(17)18-10-7-15/h3-6,8-9,11H,10H2,1-2H3
InChIKeyQAETVVZJLMWWQL-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.61
Rot. Bonds4

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

2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 134010477) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID134010477
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESCC(C)c1ccccc1-n1ccnc1SCC#N
InChIInChI=1S/C14H15N3S/c1-11(2)12-5-3-4-6-13(12)17-9-8-16-14(17)18-10-7-15/h3-6,8-9,11H,10H2,1-2H3
InChIKeyQAETVVZJLMWWQL-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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Related Compounds

2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanol
CID 47024738
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82132376
2-ethyl-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 134010479
5-methyl-3-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 134010501
2-(4-methoxyphenyl)-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37174877
2-ethoxy-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole
CID 60560207
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128403
1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
(2R)-2-phenyl-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 41434250
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 24527625
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128973
(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
CID 95172068

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile (CID 134010477) is 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile is CC(C)c1ccccc1-n1ccnc1SCC#N.
What is the InChIKey of 2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is QAETVVZJLMWWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-11(2)12-5-3-4-6-13(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-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(2-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-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 134010477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).