3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H11F3N2OS — CID 174707258

IUPAC3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESNC(=O)c1cccc(C(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)11-6-1-2-7-12(11)20-14(22)10-5-3-4-9(8-10)13(19)21/h1-8H,(H2,19,21)(H,20,22)
InChIKeyBFCYMXHAEJXARB-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.59
Rot. Bonds3

About 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 174707258) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID174707258
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESNC(=O)c1cccc(C(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2OS/c16-15(17,18)11-6-1-2-7-12(11)20-14(22)10-5-3-4-9(8-10)13(19)21/h1-8H,(H2,19,21)(H,20,22)
InChIKeyBFCYMXHAEJXARB-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
3-[[2-(trifluoromethyl)phenyl]methylamino]benzamide
CID 28650471
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
3,5-diamino-N-[2-(trifluoromethyl)phenyl]benzamide
CID 61091393
1-N-(4-methylphenyl)-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109056986
5-[[2-(trifluoromethyl)anilino]methyl]thiophene-3-carboxamide
CID 79606552
1-N-benzyl-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109054164
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 174707258) is 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is NC(=O)c1cccc(C(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is BFCYMXHAEJXARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c16-15(17,18)11-6-1-2-7-12(11)20-14(22)10-5-3-4-9(8-10)13(19)21/h1-8H,(H2,19,21)(H,20,22).
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 324.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 174707258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).