2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile

C20H17N3S — CID 25324547

IUPAC2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nccn2C2CC2)cc1
InChIInChI=1S/C20H17N3S/c21-13-17-3-1-2-4-19(17)16-7-5-15(6-8-16)14-24-20-22-11-12-23(20)18-9-10-18/h1-8,11-12,18H,9-10,14H2
InChIKeyAJBGBQPXWFGCKW-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.05
Rot. Bonds5

About 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile

2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile (PubChem CID 25324547) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile
PubChem CID25324547
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nccn2C2CC2)cc1
InChIInChI=1S/C20H17N3S/c21-13-17-3-1-2-4-19(17)16-7-5-15(6-8-16)14-24-20-22-11-12-23(20)18-9-10-18/h1-8,11-12,18H,9-10,14H2
InChIKeyAJBGBQPXWFGCKW-UHFFFAOYSA-N
XLogP5.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-phenyl-3H-2-benzothiophen-1-yl)methyl]imidazole
CID 457012
1-(2-Methylsulfanyl-2-naphthalen-2-ylethyl)imidazole;hydrochloride
CID 12698976
1-Methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]imidazole
CID 2806849
2-(1-Methylimidazol-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
CID 16256327
1-Cyclopropyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47138721
1-(2-Methylsulfanyl-2-naphthalen-2-ylethyl)imidazole
CID 12698975
1-[4-(4-fluorophenyl)-2-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylbutyl]imidazole
CID 22762788
1-[4-(4-Fluorophenyl)-2-methyl-2-[3-(4-methylphenyl)prop-2-enylsulfanyl]butyl]imidazole
CID 54000118
2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile
CID 167446548
2-(3,3-Diphenylprop-2-enylsulfanyl)-1-methylimidazole
CID 166445776
3-Fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17456635
4-[(1-Cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 25416877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile (CID 25324547) is 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CSc2nccn2C2CC2)cc1.
What is the InChIKey of 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is AJBGBQPXWFGCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c21-13-17-3-1-2-4-19(17)16-7-5-15(6-8-16)14-24-20-22-11-12-23(20)18-9-10-18/h1-8,11-12,18H,9-10,14H2.
What are the key properties of 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile?
2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 331.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 25324547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).