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1020719-36-1 molecular structure
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3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide

ChemBase ID: 166822
Molecular Formular: C8H14N6O4S3
Molecular Mass: 354.42956
Monoisotopic Mass: 354.02386596
SMILES and InChIs

SMILES:
s1cc(nc1N=C(N)N)CS(=O)CCC(=O)NS(=O)(=O)N
Canonical SMILES:
O=S(Cc1csc(n1)N=C(N)N)CCC(=O)NS(=O)(=O)N
InChI:
InChI=1S/C8H14N6O4S3/c9-7(10)13-8-12-5(3-19-8)4-20(16)2-1-6(15)14-21(11,17)18/h3H,1-2,4H2,(H,14,15)(H2,11,17,18)(H4,9,10,12,13)
InChIKey:
SOOLGLOWIWDUSE-UHFFFAOYSA-N

Cite this record

CBID:166822 http://www.chembase.cn/molecule-166822.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}methanesulfinyl)-N-sulfamoylpropanamide
IUPAC Traditional name
3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N-sulfamoylpropanamide
Synonyms
3-[2-(Diaminomethyleneamino)-1,3-thiazol-4-ylmethylsulphinyl]-N-sulphamoylpropanamide (Famotidine Metabolite)
3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]sulfinyl]-N-(aminosulfonyl)propanamide
CAS Number
1020719-36-1
PubChem SID
162260955
PubChem CID
3661696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D416367 external link Add to cart
PubChem 3661696 external link
Data Source Data ID Price
TRC
D416367 external link Add to cart Please log in.
Data Source Data ID
PubChem 3661696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1834874  H Acceptors
H Donor LogD (pH = 5.5) -2.522207 
LogD (pH = 7.4) -2.5442617  Log P -2.5096385 
Molar Refractivity 80.0085 cm3 Polarizability 31.169899 Å3
Polar Surface Area 183.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
158-162°C dec. expand Show data source
Storage Condition
Amber Vial, -20°C Freezer 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 - D416367 external link
A metabolite of the drug Famotidine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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