1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C14H28N2O2S — CID 111437886

IUPAC1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC1CCCC(C)C1C
InChIInChI=1S/C14H28N2O2S/c1-10-6-5-7-12(11(10)2)16-13(17)15-8-14(3,18)9-19-4/h10-12,18H,5-9H2,1-4H3,(H2,15,16,17)
InChIKeyBWQJYFQZQUNILX-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.22
Rot. Bonds5

About 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111437886) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111437886
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC1CCCC(C)C1C
InChIInChI=1S/C14H28N2O2S/c1-10-6-5-7-12(11(10)2)16-13(17)15-8-14(3,18)9-19-4/h10-12,18H,5-9H2,1-4H3,(H2,15,16,17)
InChIKeyBWQJYFQZQUNILX-UHFFFAOYSA-N
XLogP2.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(2,3-dimethylcyclohexyl)urea
CID 115569990
N-(2,3-dimethylcyclohexyl)-2-hydroxy-2-methylpropanamide
CID 103429431
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)cyclopentanecarboxamide
CID 90522931
1-(2-hydroxy-2-methylpropyl)-3-[(1S,2R)-2-methylsulfanylcyclopentyl]urea
CID 96565833
N'-cyclopentyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
CID 90523164
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]cyclopentan-1-ol
CID 106247252
4-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80540743
1-(2,3-dimethylcyclopentyl)-3-ethylurea
CID 116656362
1-(2,3-dimethylcyclohexyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 49120592
1-(3-hydroxypropyl)-3-(2-methylcyclopentyl)urea
CID 111104441
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
1-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1S,2S)-2-methylcyclopentyl]urea
CID 96518695

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111437886) is 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NC1CCCC(C)C1C.
What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is BWQJYFQZQUNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-10-6-5-7-12(11(10)2)16-13(17)15-8-14(3,18)9-19-4/h10-12,18H,5-9H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 288.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylcyclohexyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111437886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).