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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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).