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76823-97-7 molecular structure
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N-cyano-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide

ChemBase ID: 166065
Molecular Formular: C9H13N7S2
Molecular Mass: 283.37642
Monoisotopic Mass: 283.06738545
SMILES and InChIs

SMILES:
s1cc(nc1N=C(N)N)CSCCC(=N)NC#N
Canonical SMILES:
N#CNC(=N)CCSCc1csc(n1)N=C(N)N
InChI:
InChI=1S/C9H13N7S2/c10-5-14-7(11)1-2-17-3-6-4-18-9(15-6)16-8(12)13/h4H,1-3H2,(H2,11,14)(H4,12,13,15,16)
InChIKey:
DFHYHFAHYAJKDU-UHFFFAOYSA-N

Cite this record

CBID:166065 http://www.chembase.cn/molecule-166065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyano-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide
IUPAC Traditional name
N-cyano-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide
Synonyms
3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-cyanopropanimidamide
N-Desaminosulfonyl-N-cyano Famotidine
CAS Number
76823-97-7
PubChem SID
162260198
PubChem CID
15572361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288505 external link Add to cart
PubChem 15572361 external link
Data Source Data ID Price
TRC
D288505 external link Add to cart Please log in.
Data Source Data ID
PubChem 15572361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.382566  H Acceptors
H Donor LogD (pH = 5.5) -2.2933688 
LogD (pH = 7.4) -1.1804819  Log P -0.20085816 
Molar Refractivity 84.8688 cm3 Polarizability 27.025614 Å3
Polar Surface Area 136.96 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

TRC TRC
Toronto Research Chemicals - D288505 external link
An impurity of Famotidine (F102250).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Helali, N. et al.: Chromatographia, 60, 455 (2004)
  • • Olea-azar, C. et al.: J. Mol. Struc. THEOCHEM, 390, 239 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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