3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate

C11H10F3N2O2S- — CID 7312525

IUPAC3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
SMILESNC(=S)N(CCC(=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)7-2-1-3-8(6-7)16(10(15)19)5-4-9(17)18/h1-3,6H,4-5H2,(H2,15,19)(H,17,18)/p-1
InChIKeyGBIFFWFFCAEFNX-UHFFFAOYSA-M
MW291.27 g/mol
LogP0.90
Rot. Bonds4

About 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate

3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate (PubChem CID 7312525) has the molecular formula C11H10F3N2O2S- and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
PubChem CID7312525
Molecular FormulaC11H10F3N2O2S-
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
SMILESNC(=S)N(CCC(=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)7-2-1-3-8(6-7)16(10(15)19)5-4-9(17)18/h1-3,6H,4-5H2,(H2,15,19)(H,17,18)/p-1
InChIKeyGBIFFWFFCAEFNX-UHFFFAOYSA-M
XLogP0.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113130411
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
CID 113130407
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113130461
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113130421
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113130429
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327

Frequently Asked Questions

What is the IUPAC name of 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate (CID 7312525) is 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate is NC(=S)N(CCC(=O)[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate?
The InChIKey is GBIFFWFFCAEFNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)7-2-1-3-8(6-7)16(10(15)19)5-4-9(17)18/h1-3,6H,4-5H2,(H2,15,19)(H,17,18)/p-1.
What are the key properties of 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate?
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate has a molecular weight of 291.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 7312525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).