1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea

C14H9Cl2F3N2O2S — CID 87655035

IUPAC1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(S)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C14H9Cl2F3N2O2S/c15-7-5-9(16)12(22)11(6-7)21(24)13(23)20-10-4-2-1-3-8(10)14(17,18)19/h1-6,22,24H,(H,20,23)
InChIKeyDOXISEUHBCXYKD-UHFFFAOYSA-N
MW397.21 g/mol
LogP5.60
Rot. Bonds2

About 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea

1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 87655035) has the molecular formula C14H9Cl2F3N2O2S and a molecular weight of 397.21 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID87655035
Molecular FormulaC14H9Cl2F3N2O2S
Molecular Weight397.21 g/mol
Exact Mass395.97
IUPAC Name1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(S)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C14H9Cl2F3N2O2S/c15-7-5-9(16)12(22)11(6-7)21(24)13(23)20-10-4-2-1-3-8(10)14(17,18)19/h1-6,22,24H,(H,20,23)
InChIKeyDOXISEUHBCXYKD-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea (CID 87655035) is 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N(S)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is DOXISEUHBCXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O2S/c15-7-5-9(16)12(22)11(6-7)21(24)13(23)20-10-4-2-1-3-8(10)14(17,18)19/h1-6,22,24H,(H,20,23).
What are the key properties of 1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
1-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea 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-(3,5-dichloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87655035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).