1-cyclohexyl-3-pent-1-yn-3-ylurea

C12H20N2O — CID 106225399

IUPAC1-cyclohexyl-3-pent-1-yn-3-ylurea
SMILESC#CC(CC)NC(=O)NC1CCCCC1
InChIInChI=1S/C12H20N2O/c1-3-10(4-2)13-12(15)14-11-8-6-5-7-9-11/h1,10-11H,4-9H2,2H3,(H2,13,14,15)
InChIKeyREDCKACQKLLGGX-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.03
Rot. Bonds3

About 1-cyclohexyl-3-pent-1-yn-3-ylurea

1-cyclohexyl-3-pent-1-yn-3-ylurea (PubChem CID 106225399) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-pent-1-yn-3-ylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-pent-1-yn-3-ylurea
PubChem CID106225399
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-cyclohexyl-3-pent-1-yn-3-ylurea
SMILESC#CC(CC)NC(=O)NC1CCCCC1
InChIInChI=1S/C12H20N2O/c1-3-10(4-2)13-12(15)14-11-8-6-5-7-9-11/h1,10-11H,4-9H2,2H3,(H2,13,14,15)
InChIKeyREDCKACQKLLGGX-UHFFFAOYSA-N
XLogP2.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Related Compounds

N-cyclohexyl-2-(pent-1-yn-3-ylamino)acetamide
CID 106229084
N-cyclohexyl-2-(pent-1-yn-3-ylamino)propanamide
CID 103577857
2-(cyclohexylcarbamoylamino)butanoic acid
CID 43469984
2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide
CID 106230271
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
N-pent-1-yn-3-ylbicyclo[3.1.0]hexane-6-carboxamide
CID 103579393
1-cyclohexyl-3-(3-ethylpentan-3-yl)urea
CID 115660907
2-(but-3-yn-2-ylamino)-N-cyclohexylacetamide
CID 114416819
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
ethyl 2-(cyclohexylcarbamoylamino)propanoate
CID 54959999
1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 106232145
1-cyclohexyl-3-ethynylurea
CID 67584060

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-pent-1-yn-3-ylurea?
The IUPAC name of 1-cyclohexyl-3-pent-1-yn-3-ylurea (CID 106225399) is 1-cyclohexyl-3-pent-1-yn-3-ylurea.
What is the SMILES notation for 1-cyclohexyl-3-pent-1-yn-3-ylurea?
The canonical SMILES for 1-cyclohexyl-3-pent-1-yn-3-ylurea is C#CC(CC)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-pent-1-yn-3-ylurea?
The InChIKey is REDCKACQKLLGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-10(4-2)13-12(15)14-11-8-6-5-7-9-11/h1,10-11H,4-9H2,2H3,(H2,13,14,15).
What are the key properties of 1-cyclohexyl-3-pent-1-yn-3-ylurea?
1-cyclohexyl-3-pent-1-yn-3-ylurea has a molecular weight of 208.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-pent-1-yn-3-ylurea is sourced from PubChem (CID 106225399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).