3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

C16H18N2OS — CID 1085602

IUPAC3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)NCc2ccccn2)cc1
InChIInChI=1S/C16H18N2OS/c1-13-5-7-15(8-6-13)20-11-9-16(19)18-12-14-4-2-3-10-17-14/h2-8,10H,9,11-12H2,1H3,(H,18,19)
InChIKeyWKGFERZKIPQMBA-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.19
Rot. Bonds6

About 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 1085602) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID1085602
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc(SCCC(=O)NCc2ccccn2)cc1
InChIInChI=1S/C16H18N2OS/c1-13-5-7-15(8-6-13)20-11-9-16(19)18-12-14-4-2-3-10-17-14/h2-8,10H,9,11-12H2,1H3,(H,18,19)
InChIKeyWKGFERZKIPQMBA-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-2-ylmethyl)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 1085602) is 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc(SCCC(=O)NCc2ccccn2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is WKGFERZKIPQMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-13-5-7-15(8-6-13)20-11-9-16(19)18-12-14-4-2-3-10-17-14/h2-8,10H,9,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
3-(4-methylphenyl)sulfanyl-N-(pyridin-2-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-2-ylmethyl)propanamide is sourced from PubChem (CID 1085602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).