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MFCD09040655 molecular structure
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{4-[(E)-N'-hydroxycarbamimidoyl]phenyl}urea

ChemBase ID: 280084
Molecular Formular: C8H10N4O2
Molecular Mass: 194.1906
Monoisotopic Mass: 194.08037558
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(/C(=N\O)/N)cc1)N
Canonical SMILES:
O/N=C(\c1ccc(cc1)NC(=O)N)/N
InChI:
InChI=1S/C8H10N4O2/c9-7(12-14)5-1-3-6(4-2-5)11-8(10)13/h1-4,14H,(H2,9,12)(H3,10,11,13)
InChIKey:
LIXNCCCXFDABSG-UHFFFAOYSA-N

Cite this record

CBID:280084 http://www.chembase.cn/molecule-280084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(E)-N'-hydroxycarbamimidoyl]phenyl}urea
IUPAC Traditional name
4-[(E)-N'-hydroxycarbamimidoyl]phenylurea
Synonyms
4-[(aminocarbonyl)amino]-N'-hydroxybenzenecarboximidamide
MDL Number
MFCD09040655
PubChem SID
180665615
PubChem CID
16228718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87150 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.614403  H Acceptors
H Donor LogD (pH = 5.5) -0.32710522 
LogD (pH = 7.4) -0.21019061  Log P -0.2053026 
Molar Refractivity 52.6199 cm3 Polarizability 18.936672 Å3
Polar Surface Area 113.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.273 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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