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76833-47-1 molecular structure
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3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride

ChemBase ID: 168863
Molecular Formular: C8H15ClN6S2
Molecular Mass: 294.8279
Monoisotopic Mass: 294.04881419
SMILES and InChIs

SMILES:
s1cc(nc1N=C(N)N)CSCCC(=N)N.Cl
Canonical SMILES:
NC(=N)CCSCc1csc(n1)N=C(N)N.Cl
InChI:
InChI=1S/C8H14N6S2.ClH/c9-6(10)1-2-15-3-5-4-16-8(13-5)14-7(11)12;/h4H,1-3H2,(H3,9,10)(H4,11,12,13,14);1H
InChIKey:
XZWZLJVYMVGCRQ-UHFFFAOYSA-N

Cite this record

CBID:168863 http://www.chembase.cn/molecule-168863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride
IUPAC Traditional name
3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride
Synonyms
3-[[[2-[(Diaminomethylene)amino]thiazol-4-yl]methyl]thio]propanimidamide Hydrochloride
Famotidine Related Compound A Hydrochloride
CAS Number
76833-47-1
PubChem SID
162262995
PubChem CID
15572363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F102255 external link Add to cart
PubChem 15572363 external link
Data Source Data ID Price
TRC
F102255 external link Add to cart Please log in.
Data Source Data ID
PubChem 15572363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.407446  LogD (pH = 7.4) -3.8391876 
Log P -0.45898405  Molar Refractivity 79.1353 cm3
Polarizability 25.304802 Å3 Polar Surface Area 127.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
>181°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F102255 external link
Famotidine impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhong, L., et al.: J. Pharm. Biomed. Anal., 6, 1051 (1998)
  • • Amin, A., et al.: Anal. Lett., 35, 1851 (1998)
  • • Singh, S., et al.: J. Pharm. Sci., 91, 253 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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