2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C12H16N2O2S — CID 47102669

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(N)=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-8-3-5-10(6-4-8)14-11(15)7-17-9(2)12(13)16/h3-6,9H,7H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyJTGLLHZCYYFMLD-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 47102669) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID47102669
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(N)=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-8-3-5-10(6-4-8)14-11(15)7-17-9(2)12(13)16/h3-6,9H,7H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyJTGLLHZCYYFMLD-UHFFFAOYSA-N
XLogP1.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 96537329
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(4-methylphenyl)propyl]propanamide
CID 112766070
N-(1-methoxypropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 42988892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 47102669) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(N)=O)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is JTGLLHZCYYFMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-3-5-10(6-4-8)14-11(15)7-17-9(2)12(13)16/h3-6,9H,7H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 252.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 47102669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).