3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid

C11H11F3N2O2S — CID 2730331

IUPAC3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)7-3-1-2-4-8(7)16-10(19)15-6-5-9(17)18/h1-4H,5-6H2,(H,17,18)(H2,15,16,19)
InChIKeyXYMHGKUYYQCCBV-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.47
Rot. Bonds4

About 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid

3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid (PubChem CID 2730331) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid
PubChem CID2730331
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O2S/c12-11(13,14)7-3-1-2-4-8(7)16-10(19)15-6-5-9(17)18/h1-4H,5-6H2,(H,17,18)(H2,15,16,19)
InChIKeyXYMHGKUYYQCCBV-UHFFFAOYSA-N
XLogP2.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid (CID 2730331) is 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid is O=C(O)CCNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid?
The InChIKey is XYMHGKUYYQCCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c12-11(13,14)7-3-1-2-4-8(7)16-10(19)15-6-5-9(17)18/h1-4H,5-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid?
3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid has a molecular weight of 292.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]carbamothioylamino]propanoic acid is sourced from PubChem (CID 2730331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).