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

C13H23F3N2O2S — CID 111438092

IUPAC1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCSCC(C)(O)CNC(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-4-9(6-10)13(14,15)16/h9-10,20H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyCVBBKBVOWIGYKB-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.52
Rot. Bonds5

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

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 111438092) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID111438092
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCSCC(C)(O)CNC(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-4-9(6-10)13(14,15)16/h9-10,20H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyCVBBKBVOWIGYKB-UHFFFAOYSA-N
XLogP2.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexyl-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787244
1-Cyclohexyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787405
1-(2-Hydroxy-2,3-dimethylbutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111120910
1-[(3-Hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468
1-[(3-Hydroxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 111618472
1-(2-Hydroxy-2-methylpropyl)-1-methyl-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 112264618
(S)-1-(3-cyclohexylureido)-2-methyl-3-(methylthio)-2-propanol
CID 95984229
1-(3-Ethylcyclohexyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925070
1-cyclohexyl-3-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]urea
CID 95984228
1-cyclohexyl-3-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984540
1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984541
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97096743

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 111438092) is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]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)cyclohexyl]urea?
The InChIKey is CVBBKBVOWIGYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-12(20,8-21-2)7-17-11(19)18-10-5-3-4-9(6-10)13(14,15)16/h9-10,20H,3-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 328.40 g/mol, XLogP of 2.52, 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)cyclohexyl]urea is sourced from PubChem (CID 111438092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).