1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea

C13H17F3N2O2S — CID 95981164

IUPAC1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCSC[C@@](C)(O)CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-9(4-6-10)13(14,15)16/h3-6,20H,7-8H2,1-2H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyPYLGBPWUOYLZQN-LBPRGKRZSA-N
MW322.35 g/mol
LogP2.94
Rot. Bonds5

About 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 95981164) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID95981164
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCSC[C@@](C)(O)CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-9(4-6-10)13(14,15)16/h3-6,20H,7-8H2,1-2H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyPYLGBPWUOYLZQN-LBPRGKRZSA-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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Related Compounds

1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56724287
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111436137
1-(2-cyclopropyl-2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 90499492
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71782647
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-N'-phenyloxamide
CID 90523165
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(3-chloro-2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111437548
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 95981164) is 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea is CSC[C@@](C)(O)CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PYLGBPWUOYLZQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-9(4-6-10)13(14,15)16/h3-6,20H,7-8H2,1-2H3,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(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-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 95981164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).