1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C17H16ClF3N2O3S — CID 87654593

IUPAC1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)N(S)c1cc(Cl)cc(CCO)c1O
InChIInChI=1S/C17H16ClF3N2O3S/c18-13-7-11(5-6-24)15(25)14(8-13)23(27)16(26)22-9-10-1-3-12(4-2-10)17(19,20)21/h1-4,7-8,24-25,27H,5-6,9H2,(H,22,26)
InChIKeyOVQBHIWYAUAUQV-UHFFFAOYSA-N
MW420.84 g/mol
LogP4.16
Rot. Bonds5

About 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 87654593) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID87654593
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)N(S)c1cc(Cl)cc(CCO)c1O
InChIInChI=1S/C17H16ClF3N2O3S/c18-13-7-11(5-6-24)15(25)14(8-13)23(27)16(26)22-9-10-1-3-12(4-2-10)17(19,20)21/h1-4,7-8,24-25,27H,5-6,9H2,(H,22,26)
InChIKeyOVQBHIWYAUAUQV-UHFFFAOYSA-N
XLogP4.16
TPSA72.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 87654593) is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)N(S)c1cc(Cl)cc(CCO)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is OVQBHIWYAUAUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c18-13-7-11(5-6-24)15(25)14(8-13)23(27)16(26)22-9-10-1-3-12(4-2-10)17(19,20)21/h1-4,7-8,24-25,27H,5-6,9H2,(H,22,26).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 420.84 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 87654593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).