(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide

C13H16F3N3O2S — CID 94820278

IUPAC(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2S/c1-22-6-5-10(19-12(17)21)11(20)18-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,18,20)(H3,17,19,21)/t10-/m0/s1
InChIKeyXRGVXKXMWJFIOE-JTQLQIEISA-N
MW335.35 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide

(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 94820278) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID94820278
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2S/c1-22-6-5-10(19-12(17)21)11(20)18-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,18,20)(H3,17,19,21)/t10-/m0/s1
InChIKeyXRGVXKXMWJFIOE-JTQLQIEISA-N
XLogP2.43
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55548634
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2022284
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92656215
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide (CID 94820278) is (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide is CSCC[C@H](NC(N)=O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is XRGVXKXMWJFIOE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-22-6-5-10(19-12(17)21)11(20)18-9-4-2-3-8(7-9)13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,18,20)(H3,17,19,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 335.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 94820278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).