1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea

C12H14ClF3N2O2S — CID 111453698

IUPAC1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)Nc1cc(Cl)ccc1SCC(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2S/c13-8-2-3-10(21-7-12(14,15)16)9(6-8)18-11(20)17-4-1-5-19/h2-3,6,19H,1,4-5,7H2,(H2,17,18,20)
InChIKeyCBXLGWSLHVPGIH-UHFFFAOYSA-N
MW342.77 g/mol
LogP3.50
Rot. Bonds6

About 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea

1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 111453698) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea
PubChem CID111453698
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)Nc1cc(Cl)ccc1SCC(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2S/c13-8-2-3-10(21-7-12(14,15)16)9(6-8)18-11(20)17-4-1-5-19/h2-3,6,19H,1,4-5,7H2,(H2,17,18,20)
InChIKeyCBXLGWSLHVPGIH-UHFFFAOYSA-N
XLogP3.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
CID 47033314
1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111472690
1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 95774168
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-(5-chloro-2-ethylsulfanylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 111976923
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-(5-chloro-2-methylsulfanylphenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 60588730
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825
4-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16623224
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
1-(2,4-dichlorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110019202
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea (CID 111453698) is 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)Nc1cc(Cl)ccc1SCC(F)(F)F.
What is the InChIKey of 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is CBXLGWSLHVPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c13-8-2-3-10(21-7-12(14,15)16)9(6-8)18-11(20)17-4-1-5-19/h2-3,6,19H,1,4-5,7H2,(H2,17,18,20).
What are the key properties of 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea?
1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 342.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 111453698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).