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

C13H16F3N3O3S — CID 55548634

IUPAC2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O3S/c1-23-6-5-10(19-12(17)21)11(20)18-8-3-2-4-9(7-8)22-13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,18,20)(H3,17,19,21)
InChIKeyTXWKVDNNWGTUAH-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.31
Rot. Bonds7

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

2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide (PubChem CID 55548634) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
PubChem CID55548634
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O3S/c1-23-6-5-10(19-12(17)21)11(20)18-8-3-2-4-9(7-8)22-13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,18,20)(H3,17,19,21)
InChIKeyTXWKVDNNWGTUAH-UHFFFAOYSA-N
XLogP2.31
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2R)-5-amino-2-(methanesulfonamido)-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 135386800
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide (CID 55548634) is 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide is CSCCC(NC(N)=O)C(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is TXWKVDNNWGTUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-23-6-5-10(19-12(17)21)11(20)18-8-3-2-4-9(7-8)22-13(14,15)16/h2-4,7,10H,5-6H2,1H3,(H,18,20)(H3,17,19,21).
What are the key properties of 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 351.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 55548634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).