1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea

C13H17F3N2O2S — CID 71787254

IUPAC1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCSCC(C)(O)CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-4-9(6-10)13(14,15)16/h3-6,20H,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyQAPHJOFHBXHKDC-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.94
Rot. Bonds5

About 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71787254) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71787254
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCSCC(C)(O)CNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-4-9(6-10)13(14,15)16/h3-6,20H,7-8H2,1-2H3,(H2,17,18,19)
InChIKeyQAPHJOFHBXHKDC-UHFFFAOYSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 71787254) is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea is CSCC(C)(O)CNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QAPHJOFHBXHKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-4-9(6-10)13(14,15)16/h3-6,20H,7-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 322.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71787254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).