2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide

C14H20N2O2S — CID 107769442

IUPAC2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCc1cccc(C)c1
InChIInChI=1S/C14H20N2O2S/c1-10-4-3-5-12(8-10)6-7-15-14(18)13(9-19)16-11(2)17/h3-5,8,13,19H,6-7,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyPMSKKISFCKOXQO-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.09
Rot. Bonds6

About 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide

2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide (PubChem CID 107769442) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide
PubChem CID107769442
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCc1cccc(C)c1
InChIInChI=1S/C14H20N2O2S/c1-10-4-3-5-12(8-10)6-7-15-14(18)13(9-19)16-11(2)17/h3-5,8,13,19H,6-7,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyPMSKKISFCKOXQO-UHFFFAOYSA-N
XLogP1.09
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide
CID 107769161
2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292
2-bromo-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62855844
3-acetamido-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110354308
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185
(2R)-4-methyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 62315044
4-methyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 62313412
(2S)-2-amino-3,3-dimethyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62315395
1-[2-(3-methylphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910466
2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992295
2-acetamido-N-(3-ethylphenyl)-3-sulfanylpropanamide
CID 107769022
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide (CID 107769442) is 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCCc1cccc(C)c1.
What is the InChIKey of 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide?
The InChIKey is PMSKKISFCKOXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-4-3-5-12(8-10)6-7-15-14(18)13(9-19)16-11(2)17/h3-5,8,13,19H,6-7,9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide?
2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide has a molecular weight of 280.39 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).