1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea

C13H26N2O2S — CID 111437899

IUPAC1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea
SMILESCSCC(C)(O)CNC(=O)NC1CCC(C)CC1
InChIInChI=1S/C13H26N2O2S/c1-10-4-6-11(7-5-10)15-12(16)14-8-13(2,17)9-18-3/h10-11,17H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyXJANFBDVRTWVOU-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.98
Rot. Bonds5

About 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea (PubChem CID 111437899) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea
PubChem CID111437899
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea
SMILESCSCC(C)(O)CNC(=O)NC1CCC(C)CC1
InChIInChI=1S/C13H26N2O2S/c1-10-4-6-11(7-5-10)15-12(16)14-8-13(2,17)9-18-3/h10-11,17H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyXJANFBDVRTWVOU-UHFFFAOYSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.98
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-(4-methylcyclohexyl)urea?
The IUPAC name of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea (CID 111437899) is 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea is CSCC(C)(O)CNC(=O)NC1CCC(C)CC1.
What is the InChIKey of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea?
The InChIKey is XJANFBDVRTWVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-10-4-6-11(7-5-10)15-12(16)14-8-13(2,17)9-18-3/h10-11,17H,4-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea?
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(4-methylcyclohexyl)urea has a molecular weight of 274.43 g/mol, XLogP of 1.98, 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-(4-methylcyclohexyl)urea is sourced from PubChem (CID 111437899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).