4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile

C14H12FN3S — CID 25416877

IUPAC4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nccn2C2CC2)c(F)c1
InChIInChI=1S/C14H12FN3S/c15-13-7-10(8-16)1-2-11(13)9-19-14-17-5-6-18(14)12-3-4-12/h1-2,5-7,12H,3-4,9H2
InChIKeyUGGXZYHQXLZJSW-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.52
Rot. Bonds4

About 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 25416877) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID25416877
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nccn2C2CC2)c(F)c1
InChIInChI=1S/C14H12FN3S/c15-13-7-10(8-16)1-2-11(13)9-19-14-17-5-6-18(14)12-3-4-12/h1-2,5-7,12H,3-4,9H2
InChIKeyUGGXZYHQXLZJSW-UHFFFAOYSA-N
XLogP3.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile (CID 25416877) is 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2nccn2C2CC2)c(F)c1.
What is the InChIKey of 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is UGGXZYHQXLZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-13-7-10(8-16)1-2-11(13)9-19-14-17-5-6-18(14)12-3-4-12/h1-2,5-7,12H,3-4,9H2.
What are the key properties of 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 25416877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).