1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea

C14H10ClF3N2O2S — CID 87654900

IUPAC1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C14H10ClF3N2O2S/c15-9-5-3-7-11(12(9)21)20(23)13(22)19-10-6-2-1-4-8(10)14(16,17)18/h1-7,21,23H,(H,19,22)
InChIKeyPMKYBAVNFYYHSD-UHFFFAOYSA-N
MW362.76 g/mol
LogP4.95
Rot. Bonds2

About 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea

1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 87654900) has the molecular formula C14H10ClF3N2O2S and a molecular weight of 362.76 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID87654900
Molecular FormulaC14H10ClF3N2O2S
Molecular Weight362.76 g/mol
Exact Mass362.01
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C14H10ClF3N2O2S/c15-9-5-3-7-11(12(9)21)20(23)13(22)19-10-6-2-1-4-8(10)14(16,17)18/h1-7,21,23H,(H,19,22)
InChIKeyPMKYBAVNFYYHSD-UHFFFAOYSA-N
XLogP4.95
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 54.95
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-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea (CID 87654900) is 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N(S)c1cccc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is PMKYBAVNFYYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2S/c15-9-5-3-7-11(12(9)21)20(23)13(22)19-10-6-2-1-4-8(10)14(16,17)18/h1-7,21,23H,(H,19,22).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea?
1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 362.76 g/mol, XLogP of 4.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87654900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).