1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea

C9H18N2O — CID 138008216

IUPAC1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea
SMILESCNC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C9H18N2O/c1-7-5-3-4-6-8(7)11-9(12)10-2/h7-8H,3-6H2,1-2H3,(H2,10,11,12)/t7-,8+/m0/s1
InChIKeyLFVKHLRMUDVHKR-JGVFFNPUSA-N
MW170.26 g/mol
LogP1.49
Rot. Bonds1

About 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea

1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea (PubChem CID 138008216) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea
PubChem CID138008216
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea
SMILESCNC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C9H18N2O/c1-7-5-3-4-6-8(7)11-9(12)10-2/h7-8H,3-6H2,1-2H3,(H2,10,11,12)/t7-,8+/m0/s1
InChIKeyLFVKHLRMUDVHKR-JGVFFNPUSA-N
XLogP1.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea?
The IUPAC name of 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea (CID 138008216) is 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea.
What is the SMILES notation for 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea?
The canonical SMILES for 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea is CNC(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea?
The InChIKey is LFVKHLRMUDVHKR-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7-5-3-4-6-8(7)11-9(12)10-2/h7-8H,3-6H2,1-2H3,(H2,10,11,12)/t7-,8+/m0/s1.
What are the key properties of 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea?
1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea has a molecular weight of 170.26 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1R,2S)-2-methylcyclohexyl]urea is sourced from PubChem (CID 138008216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).