4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline

C18H22N2S — CID 43726338

IUPAC4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1ccc(SC2CCCC2)cc1)c1ccncc1
InChIInChI=1S/C18H22N2S/c1-14(15-10-12-19-13-11-15)20-16-6-8-18(9-7-16)21-17-4-2-3-5-17/h6-14,17,20H,2-5H2,1H3
InChIKeyQVXIGCJXJJPBDE-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.29
Rot. Bonds5

About 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline

4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline (PubChem CID 43726338) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
PubChem CID43726338
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
SMILESCC(Nc1ccc(SC2CCCC2)cc1)c1ccncc1
InChIInChI=1S/C18H22N2S/c1-14(15-10-12-19-13-11-15)20-16-6-8-18(9-7-16)21-17-4-2-3-5-17/h6-14,17,20H,2-5H2,1H3
InChIKeyQVXIGCJXJJPBDE-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
The IUPAC name of 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline (CID 43726338) is 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
The canonical SMILES for 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline is CC(Nc1ccc(SC2CCCC2)cc1)c1ccncc1.
What is the InChIKey of 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
The InChIKey is QVXIGCJXJJPBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14(15-10-12-19-13-11-15)20-16-6-8-18(9-7-16)21-17-4-2-3-5-17/h6-14,17,20H,2-5H2,1H3.
What are the key properties of 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline?
4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline has a molecular weight of 298.45 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-N-(1-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 43726338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).