3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide

C16H18N2OS — CID 951570

IUPAC3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2OS/c1-13-2-4-15(5-3-13)20-11-8-16(19)18-12-14-6-9-17-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H,18,19)
InChIKeyZGEZXVDGEQSGEI-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.19
Rot. Bonds6

About 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide

3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 951570) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
PubChem CID951570
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2OS/c1-13-2-4-15(5-3-13)20-11-8-16(19)18-12-14-6-9-17-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H,18,19)
InChIKeyZGEZXVDGEQSGEI-UHFFFAOYSA-N
XLogP3.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide (CID 951570) is 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide is Cc1ccc(SCCC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is ZGEZXVDGEQSGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-13-2-4-15(5-3-13)20-11-8-16(19)18-12-14-6-9-17-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 286.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 951570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).