1-cyclohexyl-3-ethynylurea

C9H14N2O — CID 67584060

IUPAC1-cyclohexyl-3-ethynylurea
SMILESC#CNC(=O)NC1CCCCC1
InChIInChI=1S/C9H14N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h1,8H,3-7H2,(H2,10,11,12)
InChIKeyHLVCHBQLSPYKJC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.21
Rot. Bonds1

About 1-cyclohexyl-3-ethynylurea

1-cyclohexyl-3-ethynylurea (PubChem CID 67584060) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethynylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-ethynylurea
PubChem CID67584060
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-cyclohexyl-3-ethynylurea
SMILESC#CNC(=O)NC1CCCCC1
InChIInChI=1S/C9H14N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h1,8H,3-7H2,(H2,10,11,12)
InChIKeyHLVCHBQLSPYKJC-UHFFFAOYSA-N
XLogP1.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethynylurea?
The IUPAC name of 1-cyclohexyl-3-ethynylurea (CID 67584060) is 1-cyclohexyl-3-ethynylurea.
What is the SMILES notation for 1-cyclohexyl-3-ethynylurea?
The canonical SMILES for 1-cyclohexyl-3-ethynylurea is C#CNC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-ethynylurea?
The InChIKey is HLVCHBQLSPYKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h1,8H,3-7H2,(H2,10,11,12).
What are the key properties of 1-cyclohexyl-3-ethynylurea?
1-cyclohexyl-3-ethynylurea has a molecular weight of 166.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethynylurea is sourced from PubChem (CID 67584060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).