(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide

C13H20N2OS — CID 8594903

IUPAC(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
SMILESCNC(=O)[C@H](C)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS/c1-10(13(16)14-2)15(3)9-11-5-7-12(17-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKeyZKXQAPDCSNRWMS-JTQLQIEISA-N
MW252.38 g/mol
LogP1.97
Rot. Bonds5

About (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide

(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide (PubChem CID 8594903) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
PubChem CID8594903
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
SMILESCNC(=O)[C@H](C)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS/c1-10(13(16)14-2)15(3)9-11-5-7-12(17-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKeyZKXQAPDCSNRWMS-JTQLQIEISA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
(2S)-2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 95125483
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2439515
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25491326
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577
(2R)-N-(5-chloro-2-pyridinyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 51924065
(2R)-2-[(4-fluorophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 9251723
(2S)-N-methyl-2-[methyl(thiophen-3-ylmethyl)amino]propanamide
CID 8925628
N-(1,3-benzothiazol-2-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 42962067
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024362

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide (CID 8594903) is (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide is CNC(=O)[C@H](C)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
The InChIKey is ZKXQAPDCSNRWMS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(13(16)14-2)15(3)9-11-5-7-12(17-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide?
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide has a molecular weight of 252.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 8594903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).