1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

C14H19F3N2O2S — CID 111475757

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESO=C(NCCSCCCO)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2S/c15-14(16,17)10-11-3-1-4-12(9-11)19-13(21)18-5-8-22-7-2-6-20/h1,3-4,9,20H,2,5-8,10H2,(H2,18,19,21)
InChIKeyZTBYHQOIMCRGIT-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.03
Rot. Bonds8

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 111475757) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID111475757
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESO=C(NCCSCCCO)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2S/c15-14(16,17)10-11-3-1-4-12(9-11)19-13(21)18-5-8-22-7-2-6-20/h1,3-4,9,20H,2,5-8,10H2,(H2,18,19,21)
InChIKeyZTBYHQOIMCRGIT-UHFFFAOYSA-N
XLogP3.03
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-hydroxyethoxy)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 110021327
1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
CID 115521151
methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
CID 97048361
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105042
2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864
1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105028
1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
2-(methylamino)-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide;hydrochloride
CID 119801597
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (CID 111475757) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is O=C(NCCSCCCO)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is ZTBYHQOIMCRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c15-14(16,17)10-11-3-1-4-12(9-11)19-13(21)18-5-8-22-7-2-6-20/h1,3-4,9,20H,2,5-8,10H2,(H2,18,19,21).
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 336.38 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 111475757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).