[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea

C11H17N3O — CID 131882036

IUPAC[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
SMILESCC1=CC=C(C=NNC(N)=O)C(C)(C)C1
InChIInChI=1S/C11H17N3O/c1-8-4-5-9(11(2,3)6-8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)
InChIKeyYVHBXFRSZSTXFU-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.94
Rot. Bonds2

About [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea

[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea (PubChem CID 131882036) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
PubChem CID131882036
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
SMILESCC1=CC=C(C=NNC(N)=O)C(C)(C)C1
InChIInChI=1S/C11H17N3O/c1-8-4-5-9(11(2,3)6-8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)
InChIKeyYVHBXFRSZSTXFU-UHFFFAOYSA-N
XLogP1.94
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

(2E)-2-(2,2,5-trimethylhex-4-en-1-ylidene)hydrazinecarboxamide
CID 6881178
[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]urea
CID 9665449
[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
CID 90645500
Citronellalsemicarbazon
CID 85613960
[(E)-2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylideneamino]urea
CID 172937619
(2,2,5-Trimethylhex-4-enylideneamino)urea
CID 1883559
[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]urea
CID 3350705
2,2,5,9-Tetramethyl-3,4,8-decatrienal semicarbazone
CID 6874838
(2E)-2-[(4-methylcyclohex-3-en-1-yl)methylidene]hydrazinecarboxamide
CID 9641848
(-)-4-Isopropenyl-1-cyclohexene-1-carbaldehyde semicarbazone
CID 9602388
[(E)-[(2E)-5-methyl-2-propan-2-ylhexa-2,4-dienylidene]amino]urea
CID 138525483
[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
CID 139372798

Frequently Asked Questions

What is the IUPAC name of [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The IUPAC name of [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea (CID 131882036) is [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea.
What is the SMILES notation for [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The canonical SMILES for [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea is CC1=CC=C(C=NNC(N)=O)C(C)(C)C1.
What is the InChIKey of [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The InChIKey is YVHBXFRSZSTXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-8-4-5-9(11(2,3)6-8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15).
What are the key properties of [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea has a molecular weight of 207.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea is sourced from PubChem (CID 131882036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).