1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea

C15H12F3N3O2S — CID 143729355

IUPAC1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1O
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)9-5-7-10(8-6-9)19-14(24)21-20-13(23)11-3-1-2-4-12(11)22/h1-8,22H,(H,20,23)(H2,19,21,24)
InChIKeyIRCRJHYZYQJLRS-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.04
Rot. Bonds2

About 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 143729355) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID143729355
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1O
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)9-5-7-10(8-6-9)19-14(24)21-20-13(23)11-3-1-2-4-12(11)22/h1-8,22H,(H,20,23)(H2,19,21,24)
InChIKeyIRCRJHYZYQJLRS-UHFFFAOYSA-N
XLogP3.04
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Hydroxybenzoyl)amino]-3-phenylthiourea
CID 792312
N-[N'-(2-Hydroxy-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 2136521
2-hydroxy-N-[(phenylcarbamothioyl)amino]benzamide
CID 2305168
1-(3,4-Dichlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 24424330
2-(2-Methoxybenzoyl)-N-phenylhydrazinecarbothioamide
CID 700995
4-Fluoro-N-[N'-(2-hydroxy-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 1933071
5-fluoro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 5274062
1-[(2-Hydroxybenzoyl)amino]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8462580
N-(4-chlorophenyl)-2-[(2-hydroxyphenyl)carbonyl]hydrazinecarbothioamide
CID 8669499
4-fluoro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 107015089
1-[(2-Hydroxy-5-methoxybenzoyl)amino]-3-phenylthiourea
CID 143729330
2-hydroxy-N-(4-(trifluoromethyl)phenyl)benzamide
CID 5274014

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 143729355) is 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1O.
What is the InChIKey of 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is IRCRJHYZYQJLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)9-5-7-10(8-6-9)19-14(24)21-20-13(23)11-3-1-2-4-12(11)22/h1-8,22H,(H,20,23)(H2,19,21,24).
What are the key properties of 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 355.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxybenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 143729355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).