1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C21H15F3N2OS — CID 17255689

IUPAC1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(c1ccccc1)c1ccccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2OS/c22-21(23,24)16-11-5-7-13-18(16)26-20(28)25-17-12-6-4-10-15(17)19(27)14-8-2-1-3-9-14/h1-13H,(H2,25,26,28)
InChIKeyDDTOBLVCFIHAQD-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.75
Rot. Bonds4

About 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17255689) has the molecular formula C21H15F3N2OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17255689
Molecular FormulaC21H15F3N2OS
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(c1ccccc1)c1ccccc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2OS/c22-21(23,24)16-11-5-7-13-18(16)26-20(28)25-17-12-6-4-10-15(17)19(27)14-8-2-1-3-9-14/h1-13H,(H2,25,26,28)
InChIKeyDDTOBLVCFIHAQD-UHFFFAOYSA-N
XLogP5.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
1-(3-acetylphenyl)-3-(2-benzoylphenyl)thiourea
CID 19648824
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 174707258
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
N-[2-(2-benzoylanilino)-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 166070237
1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
CID 19648826
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17255689) is 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(c1ccccc1)c1ccccc1NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DDTOBLVCFIHAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2OS/c22-21(23,24)16-11-5-7-13-18(16)26-20(28)25-17-12-6-4-10-15(17)19(27)14-8-2-1-3-9-14/h1-13H,(H2,25,26,28).
What are the key properties of 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 400.43 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17255689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).