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12124-90-2 molecular structure
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(2,5-dioxoimidazolidin-4-yl)urea; 4-aminobenzene-1-sulfonamide

ChemBase ID: 108958
Molecular Formular: C10H14N6O5S
Molecular Mass: 330.32036
Monoisotopic Mass: 330.07463858
SMILES and InChIs

SMILES:
NC(=O)NC1NC(=O)NC1=O.Nc1ccc(cc1)S(=O)(=O)N
Canonical SMILES:
Nc1ccc(cc1)S(=O)(=O)N.NC(=O)NC1NC(=O)NC1=O
InChI:
InChI=1S/C6H8N2O2S.C4H6N4O3/c7-5-1-3-6(4-2-5)11(8,9)10;5-3(10)6-1-2(9)8-4(11)7-1/h1-4H,7H2,(H2,8,9,10);1H,(H3,5,6,10)(H2,7,8,9,11)
InChIKey:
PHHWJLGRLLCZRO-UHFFFAOYSA-N

Cite this record

CBID:108958 http://www.chembase.cn/molecule-108958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,5-dioxoimidazolidin-4-yl)urea; 4-aminobenzene-1-sulfonamide
IUPAC Traditional name
allantoin; sulfanilamide
Synonyms
SULFALLANTOIN
CAS Number
12124-90-2
PubChem SID
162094962
PubChem CID
44135721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05209352 external link Add to cart Please log in.
Data Source Data ID
PubChem 44135721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.929712  H Acceptors
H Donor LogD (pH = 5.5) -2.4895344 
LogD (pH = 7.4) -3.7014818  Log P -2.3605409 
Molar Refractivity 32.0225 cm3 Polarizability 12.4722 Å3
Polar Surface Area 113.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209352 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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