1-(1-ethynylcyclohexyl)-3-propan-2-ylurea

C12H20N2O — CID 3794836

IUPAC1-(1-ethynylcyclohexyl)-3-propan-2-ylurea
SMILESC#CC1(NC(=O)NC(C)C)CCCCC1
InChIInChI=1S/C12H20N2O/c1-4-12(8-6-5-7-9-12)14-11(15)13-10(2)3/h1,10H,5-9H2,2-3H3,(H2,13,14,15)
InChIKeyHMFKGXVMCGZTGV-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.03
Rot. Bonds2

About 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea

1-(1-ethynylcyclohexyl)-3-propan-2-ylurea (PubChem CID 3794836) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-ethynylcyclohexyl)-3-propan-2-ylurea
PubChem CID3794836
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-(1-ethynylcyclohexyl)-3-propan-2-ylurea
SMILESC#CC1(NC(=O)NC(C)C)CCCCC1
InChIInChI=1S/C12H20N2O/c1-4-12(8-6-5-7-9-12)14-11(15)13-10(2)3/h1,10H,5-9H2,2-3H3,(H2,13,14,15)
InChIKeyHMFKGXVMCGZTGV-UHFFFAOYSA-N
XLogP2.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea (CID 3794836) is 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea is C#CC1(NC(=O)NC(C)C)CCCCC1.
What is the InChIKey of 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea?
The InChIKey is HMFKGXVMCGZTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-12(8-6-5-7-9-12)14-11(15)13-10(2)3/h1,10H,5-9H2,2-3H3,(H2,13,14,15).
What are the key properties of 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea?
1-(1-ethynylcyclohexyl)-3-propan-2-ylurea has a molecular weight of 208.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclohexyl)-3-propan-2-ylurea is sourced from PubChem (CID 3794836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).