2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide

C15H20F3N3O2S — CID 47033314

IUPAC2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C15H20F3N3O2S/c1-10(2)13(22)19-7-8-20-14(23)21-11-5-3-4-6-12(11)24-9-15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyQXKSITRBJUCJET-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.23
Rot. Bonds7

About 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide

2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide (PubChem CID 47033314) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
PubChem CID47033314
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C15H20F3N3O2S/c1-10(2)13(22)19-7-8-20-14(23)21-11-5-3-4-6-12(11)24-9-15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,19,22)(H2,20,21,23)
InChIKeyQXKSITRBJUCJET-UHFFFAOYSA-N
XLogP3.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61179824
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61180010
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
3-(ethylamino)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 62839170
N-[2-[[2-(2-amino-2-oxoethyl)phenyl]carbamoylamino]ethyl]-2-methylpropanamide
CID 51080425
2-(2-chlorophenoxy)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 55583461
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
2-(benzylcarbamoylamino)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 46419999
1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea
CID 111453698

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide (CID 47033314) is 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide is CC(C)C(=O)NCCNC(=O)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide?
The InChIKey is QXKSITRBJUCJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-10(2)13(22)19-7-8-20-14(23)21-11-5-3-4-6-12(11)24-9-15(16,17)18/h3-6,10H,7-9H2,1-2H3,(H,19,22)(H2,20,21,23).
What are the key properties of 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide?
2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide has a molecular weight of 363.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide is sourced from PubChem (CID 47033314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).