[(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea

C11H17N3O — CID 162854462

IUPAC[(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea
SMILESCC1=CC(=NNC(N)=O)CC(C)(C)C=C1
InChIInChI=1S/C11H17N3O/c1-8-4-5-11(2,3)7-9(6-8)13-14-10(12)15/h4-6H,7H2,1-3H3,(H3,12,14,15)
InChIKeyYAMAAPLCDJXSDX-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.94
Rot. Bonds1

About [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea

[(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea (PubChem CID 162854462) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea.

Molecular Properties

Compound Name[(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea
PubChem CID162854462
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name[(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea
SMILESCC1=CC(=NNC(N)=O)CC(C)(C)C=C1
InChIInChI=1S/C11H17N3O/c1-8-4-5-11(2,3)7-9(6-8)13-14-10(12)15/h4-6H,7H2,1-3H3,(H3,12,14,15)
InChIKeyYAMAAPLCDJXSDX-UHFFFAOYSA-N
XLogP1.94
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea?
The IUPAC name of [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea (CID 162854462) is [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea.
What is the SMILES notation for [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea?
The canonical SMILES for [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea is CC1=CC(=NNC(N)=O)CC(C)(C)C=C1.
What is the InChIKey of [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea?
The InChIKey is YAMAAPLCDJXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-8-4-5-11(2,3)7-9(6-8)13-14-10(12)15/h4-6H,7H2,1-3H3,(H3,12,14,15).
What are the key properties of [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea?
[(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea has a molecular weight of 207.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea is sourced from PubChem (CID 162854462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).