[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea

C14H25N3O — CID 2858583

IUPAC[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea
SMILESCCC(=NNC(N)=O)C1CC(C(C)C)CC=C1C
InChIInChI=1S/C14H25N3O/c1-5-13(16-17-14(15)18)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3,(H3,15,17,18)
InChIKeyPHTQOJFYWWOMIB-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.05
Rot. Bonds4

About [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea

[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea (PubChem CID 2858583) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea.

Molecular Properties

Compound Name[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea
PubChem CID2858583
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea
SMILESCCC(=NNC(N)=O)C1CC(C(C)C)CC=C1C
InChIInChI=1S/C14H25N3O/c1-5-13(16-17-14(15)18)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3,(H3,15,17,18)
InChIKeyPHTQOJFYWWOMIB-UHFFFAOYSA-N
XLogP3.05
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.05
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea?
The IUPAC name of [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea (CID 2858583) is [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea.
What is the SMILES notation for [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea?
The canonical SMILES for [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea is CCC(=NNC(N)=O)C1CC(C(C)C)CC=C1C.
What is the InChIKey of [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea?
The InChIKey is PHTQOJFYWWOMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-5-13(16-17-14(15)18)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3,(H3,15,17,18).
What are the key properties of [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea?
[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea has a molecular weight of 251.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea is sourced from PubChem (CID 2858583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).