N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C13H9F3N2O2S — CID 65483387

IUPACN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)9-6-7(3-4-8(9)11(17)21)18-12(19)10-2-1-5-20-10/h1-6H,(H2,17,21)(H,18,19)
InChIKeyDYZTYPHBILXVHF-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.18
Rot. Bonds3

About N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 65483387) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID65483387
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC NameN-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)9-6-7(3-4-8(9)11(17)21)18-12(19)10-2-1-5-20-10/h1-6H,(H2,17,21)(H,18,19)
InChIKeyDYZTYPHBILXVHF-UHFFFAOYSA-N
XLogP3.18
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 8919733
N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 141024677
N-[4-[(2-chlorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43041357
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[6-[4-chloro-3-(trifluoromethyl)anilino]pyridazin-3-yl]furan-2-carboxamide
CID 113050628
N-[4-[[2-(4-bromophenyl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062040
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
N-[4-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 46421870
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160
N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 727485
N-[4-[3-(4-fluorophenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18272984
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 55871867

Frequently Asked Questions

What is the IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 65483387) is N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide is NC(=S)c1ccc(NC(=O)c2ccco2)cc1C(F)(F)F.
What is the InChIKey of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is DYZTYPHBILXVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)9-6-7(3-4-8(9)11(17)21)18-12(19)10-2-1-5-20-10/h1-6H,(H2,17,21)(H,18,19).
What are the key properties of N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 314.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 65483387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).