(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide

C13H19N3O2S — CID 2455996

IUPAC(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H19N3O2S/c1-9-3-5-10(6-4-9)15-12(17)11(7-8-19-2)16-13(14)18/h3-6,11H,7-8H2,1-2H3,(H,15,17)(H3,14,16,18)/t11-/m0/s1
InChIKeyKBLKSGMYEOKIKH-NSHDSACASA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide

(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 2455996) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID2455996
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H19N3O2S/c1-9-3-5-10(6-4-9)15-12(17)11(7-8-19-2)16-13(14)18/h3-6,11H,7-8H2,1-2H3,(H,15,17)(H3,14,16,18)/t11-/m0/s1
InChIKeyKBLKSGMYEOKIKH-NSHDSACASA-N
XLogP1.72
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
CID 47097093
2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 51072518
(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
2-(carbamoylamino)-4-methylsulfanyl-N-(4-phenylmethoxyphenyl)butanamide
CID 4781913
(2R)-2-(carbamoylamino)-4-methylsulfanyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 9468369
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide (CID 2455996) is (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide is CSCC[C@H](NC(N)=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is KBLKSGMYEOKIKH-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-3-5-10(6-4-9)15-12(17)11(7-8-19-2)16-13(14)18/h3-6,11H,7-8H2,1-2H3,(H,15,17)(H3,14,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 281.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2455996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).