3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile

C17H16FN3S — CID 174933838

IUPAC3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FN3S/c18-14-2-4-15(5-3-14)22-17-11-13(12-19)1-6-16(17)21-9-7-20-8-10-21/h1-6,11,20H,7-10H2
InChIKeyCQSVARRCHLDQNQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.26
Rot. Bonds3

About 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile

3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile (PubChem CID 174933838) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile
PubChem CID174933838
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FN3S/c18-14-2-4-15(5-3-14)22-17-11-13(12-19)1-6-16(17)21-9-7-20-8-10-21/h1-6,11,20H,7-10H2
InChIKeyCQSVARRCHLDQNQ-UHFFFAOYSA-N
XLogP3.26
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile (CID 174933838) is 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile is N#Cc1ccc(N2CCNCC2)c(Sc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile?
The InChIKey is CQSVARRCHLDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c18-14-2-4-15(5-3-14)22-17-11-13(12-19)1-6-16(17)21-9-7-20-8-10-21/h1-6,11,20H,7-10H2.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile?
3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile has a molecular weight of 313.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 174933838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).