Home > Compound List > Compound details
164238336 molecular structure
click picture or here to close

[(E)-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}amino]urea

ChemBase ID: 182426
Molecular Formular: C14H23N3O
Molecular Mass: 249.35192
Monoisotopic Mass: 249.18411237
SMILES and InChIs

SMILES:
C1(=C(CCC1C(=C)C)C)CC/C(=N/NC(=O)N)/C
Canonical SMILES:
NC(=O)N/N=C(/CCC1=C(C)CCC1C(=C)C)\C
InChI:
InChI=1S/C14H23N3O/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)16-17-14(15)18/h12H,1,5-8H2,2-4H3,(H3,15,17,18)/b16-11+
InChIKey:
YLEXIIDWHBFOPU-LFIBNONCSA-N

Cite this record

CBID:182426 http://www.chembase.cn/molecule-182426.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(E)-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}amino]urea
IUPAC Traditional name
(E)-{4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-ylidene}aminourea
PubChem SID
164238336
PubChem CID
9585758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9585758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.916384  H Acceptors
H Donor LogD (pH = 5.5) 2.0065804 
LogD (pH = 7.4) 2.0067785  Log P 2.006793 
Molar Refractivity 74.1795 cm3 Polarizability 28.374224 Å3
Polar Surface Area 67.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle