2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate

C12H12F3N2O3S- — CID 86595327

IUPAC2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
SMILESCC(C)(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)[O-]
InChIInChI=1S/C12H13F3N2O3S/c1-11(2,9(18)19)17-10(20)16-7-3-5-8(6-4-7)21-12(13,14)15/h3-6H,1-2H3,(H,18,19)(H2,16,17,20)/p-1
InChIKeyJHRLKQDJJTZQOI-UHFFFAOYSA-M
MW321.30 g/mol
LogP1.95
Rot. Bonds4

About 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate

2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate (PubChem CID 86595327) has the molecular formula C12H12F3N2O3S- and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Name2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
PubChem CID86595327
Molecular FormulaC12H12F3N2O3S-
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
SMILESCC(C)(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)[O-]
InChIInChI=1S/C12H13F3N2O3S/c1-11(2,9(18)19)17-10(20)16-7-3-5-8(6-4-7)21-12(13,14)15/h3-6H,1-2H3,(H,18,19)(H2,16,17,20)/p-1
InChIKeyJHRLKQDJJTZQOI-UHFFFAOYSA-M
XLogP1.95
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
2-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 79796566
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433261
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
[4-(trifluoromethylsulfanyl)anilino] acetate
CID 141373039
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
2-(propan-2-ylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60843073
1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754830

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate (CID 86595327) is 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate is CC(C)(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)[O-].
What is the InChIKey of 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate?
The InChIKey is JHRLKQDJJTZQOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F3N2O3S/c1-11(2,9(18)19)17-10(20)16-7-3-5-8(6-4-7)21-12(13,14)15/h3-6H,1-2H3,(H,18,19)(H2,16,17,20)/p-1.
What are the key properties of 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate?
2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate has a molecular weight of 321.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 86595327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).