[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea

C9H18N2O2 — CID 130921204

IUPAC[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea
SMILESNC(=O)NC[C@H]1CCC[C@@H](CO)C1
InChIInChI=1S/C9H18N2O2/c10-9(13)11-5-7-2-1-3-8(4-7)6-12/h7-8,12H,1-6H2,(H3,10,11,13)/t7-,8+/m0/s1
InChIKeyHHTINEWBBDCYBE-JGVFFNPUSA-N
MW186.25 g/mol
LogP0.45
Rot. Bonds3

About [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea

[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea (PubChem CID 130921204) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea.

Molecular Properties

Compound Name[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea
PubChem CID130921204
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea
SMILESNC(=O)NC[C@H]1CCC[C@@H](CO)C1
InChIInChI=1S/C9H18N2O2/c10-9(13)11-5-7-2-1-3-8(4-7)6-12/h7-8,12H,1-6H2,(H3,10,11,13)/t7-,8+/m0/s1
InChIKeyHHTINEWBBDCYBE-JGVFFNPUSA-N
XLogP0.45
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea?
The IUPAC name of [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea (CID 130921204) is [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea.
What is the SMILES notation for [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea?
The canonical SMILES for [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea is NC(=O)NC[C@H]1CCC[C@@H](CO)C1.
What is the InChIKey of [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea?
The InChIKey is HHTINEWBBDCYBE-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18N2O2/c10-9(13)11-5-7-2-1-3-8(4-7)6-12/h7-8,12H,1-6H2,(H3,10,11,13)/t7-,8+/m0/s1.
What are the key properties of [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea?
[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea has a molecular weight of 186.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylurea is sourced from PubChem (CID 130921204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).