1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C15H11Cl2F3N2O2S — CID 156854666

IUPAC1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cc(Cl)cc(Cl)c1CO
InChIInChI=1S/C15H11Cl2F3N2O2S/c16-8-4-12(17)11(7-23)13(5-8)22-14(24)21-9-2-1-3-10(6-9)25-15(18,19)20/h1-6,23H,7H2,(H2,21,22,24)
InChIKeyYCLYXBHWMWKUNG-UHFFFAOYSA-N
MW411.23 g/mol
LogP5.74
Rot. Bonds4

About 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 156854666) has the molecular formula C15H11Cl2F3N2O2S and a molecular weight of 411.23 g/mol. Its IUPAC name is 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID156854666
Molecular FormulaC15H11Cl2F3N2O2S
Molecular Weight411.23 g/mol
Exact Mass409.99
IUPAC Name1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cc(Cl)cc(Cl)c1CO
InChIInChI=1S/C15H11Cl2F3N2O2S/c16-8-4-12(17)11(7-23)13(5-8)22-14(24)21-9-2-1-3-10(6-9)25-15(18,19)20/h1-6,23H,7H2,(H2,21,22,24)
InChIKeyYCLYXBHWMWKUNG-UHFFFAOYSA-N
XLogP5.74
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.23
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604
1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 175721835
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747597
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-(3-fluoro-5-methoxyphenyl)urea
CID 156854733
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
1-[3-bromo-2-(hydroxymethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 156854434
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-[3,5-dibromo-2-(hydroxymethyl)phenyl]-3-(3-methylsulfanylphenyl)urea
CID 156854654
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
1-[3-bromo-2-(hydroxymethyl)phenyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]urea
CID 166747576

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 156854666) is 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cc(Cl)cc(Cl)c1CO.
What is the InChIKey of 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is YCLYXBHWMWKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O2S/c16-8-4-12(17)11(7-23)13(5-8)22-14(24)21-9-2-1-3-10(6-9)25-15(18,19)20/h1-6,23H,7H2,(H2,21,22,24).
What are the key properties of 1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 411.23 g/mol, XLogP of 5.74, 4 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-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 156854666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).