1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea

C14H9Cl2F3N2O2S — CID 87443599

IUPAC1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N(S)c1cc(Cl)ccc1O
InChIInChI=1S/C14H9Cl2F3N2O2S/c15-8-2-4-12(22)11(6-8)21(24)13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22,24H,(H,20,23)
InChIKeyONCSGEUFRMMJHR-UHFFFAOYSA-N
MW397.21 g/mol
LogP5.60
Rot. Bonds2

About 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea

1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea (PubChem CID 87443599) has the molecular formula C14H9Cl2F3N2O2S and a molecular weight of 397.21 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea
PubChem CID87443599
Molecular FormulaC14H9Cl2F3N2O2S
Molecular Weight397.21 g/mol
Exact Mass395.97
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N(S)c1cc(Cl)ccc1O
InChIInChI=1S/C14H9Cl2F3N2O2S/c15-8-2-4-12(22)11(6-8)21(24)13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22,24H,(H,20,23)
InChIKeyONCSGEUFRMMJHR-UHFFFAOYSA-N
XLogP5.60
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.21
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[4-(trifluoromethyl)phenyl]urea
CID 87656350
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 5123869
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
N-[2-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381236
1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 87655866
2-[(4-chlorophenyl)methylamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1286761
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 5086061

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea (CID 87443599) is 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N(S)c1cc(Cl)ccc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea?
The InChIKey is ONCSGEUFRMMJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O2S/c15-8-2-4-12(22)11(6-8)21(24)13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22,24H,(H,20,23).
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea?
1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea has a molecular weight of 397.21 g/mol, XLogP of 5.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-sulfanylurea is sourced from PubChem (CID 87443599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).