4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H10F4N2OS — CID 1231329

IUPAC4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C15H10F4N2OS/c16-11-6-4-9(5-7-11)13(22)21-14(23)20-12-3-1-2-10(8-12)15(17,18)19/h1-8H,(H2,20,21,22,23)
InChIKeyQDNQANIYTVAQPZ-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.97
Rot. Bonds2

About 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1231329) has the molecular formula C15H10F4N2OS and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID1231329
Molecular FormulaC15H10F4N2OS
Molecular Weight342.32 g/mol
Exact Mass342.04
IUPAC Name4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C15H10F4N2OS/c16-11-6-4-9(5-7-11)13(22)21-14(23)20-12-3-1-2-10(8-12)15(17,18)19/h1-8H,(H2,20,21,22,23)
InChIKeyQDNQANIYTVAQPZ-UHFFFAOYSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.97
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

4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 139070486
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 1231329) is 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is QDNQANIYTVAQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2OS/c16-11-6-4-9(5-7-11)13(22)21-14(23)20-12-3-1-2-10(8-12)15(17,18)19/h1-8H,(H2,20,21,22,23).
What are the key properties of 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 342.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1231329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).