[5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea

C12H17N3O — CID 123965035

IUPAC[5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea
SMILESCC(/N=C1\C=CCC(NC(N)=O)C1)C1=CC1
InChIInChI=1S/C12H17N3O/c1-8(9-5-6-9)14-10-3-2-4-11(7-10)15-12(13)16/h2-3,5,8,11H,4,6-7H2,1H3,(H3,13,15,16)/b14-10+
InChIKeyROMOCGICNNNNSB-GXDHUFHOSA-N
MW219.29 g/mol
LogP1.53
Rot. Bonds3

About [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea

[5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea (PubChem CID 123965035) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name[5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea
PubChem CID123965035
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name[5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea
SMILESCC(/N=C1\C=CCC(NC(N)=O)C1)C1=CC1
InChIInChI=1S/C12H17N3O/c1-8(9-5-6-9)14-10-3-2-4-11(7-10)15-12(13)16/h2-3,5,8,11H,4,6-7H2,1H3,(H3,13,15,16)/b14-10+
InChIKeyROMOCGICNNNNSB-GXDHUFHOSA-N
XLogP1.53
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea?
The IUPAC name of [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea (CID 123965035) is [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea.
What is the SMILES notation for [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea?
The canonical SMILES for [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea is CC(/N=C1\C=CCC(NC(N)=O)C1)C1=CC1.
What is the InChIKey of [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea?
The InChIKey is ROMOCGICNNNNSB-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(9-5-6-9)14-10-3-2-4-11(7-10)15-12(13)16/h2-3,5,8,11H,4,6-7H2,1H3,(H3,13,15,16)/b14-10+.
What are the key properties of [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea?
[5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea has a molecular weight of 219.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(cyclopropen-1-yl)ethylimino]cyclohex-3-en-1-yl]urea is sourced from PubChem (CID 123965035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).