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112233-24-6 molecular structure
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(2Z)-2-[({5-[(dimethylamino)methyl]furan-2-yl}methoxy)imino]-N-methyl-5,6-dihydro-2H-1,4-thiazin-3-amine

ChemBase ID: 167678
Molecular Formular: C13H20N4O2S
Molecular Mass: 296.3885
Monoisotopic Mass: 296.1306969
SMILES and InChIs

SMILES:
c1(ccc(o1)CO/N=C/1\SCCN=C1NC)CN(C)C
Canonical SMILES:
CNC1=NCCS/C/1=N\OCc1ccc(o1)CN(C)C
InChI:
InChI=1S/C13H20N4O2S/c1-14-12-13(20-7-6-15-12)16-18-9-11-5-4-10(19-11)8-17(2)3/h4-5H,6-9H2,1-3H3,(H,14,15)/b16-13-
InChIKey:
ISUSOINTFIAQKZ-SSZFMOIBSA-N

Cite this record

CBID:167678 http://www.chembase.cn/molecule-167678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[({5-[(dimethylamino)methyl]furan-2-yl}methoxy)imino]-N-methyl-5,6-dihydro-2H-1,4-thiazin-3-amine
IUPAC Traditional name
(2Z)-2-[({5-[(dimethylamino)methyl]furan-2-yl}methoxy)imino]-N-methyl-5,6-dihydro-1,4-thiazin-3-amine
Synonyms
5,6-Dihydro-3-(methylamino)-2H-1,4-thiazin-2-one O-[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]oxime
CAS Number
112233-24-6
PubChem SID
162261811
PubChem CID
13884585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449360 external link Add to cart
PubChem 13884585 external link
Data Source Data ID Price
TRC
D449360 external link Add to cart Please log in.
Data Source Data ID
PubChem 13884585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3570845  LogD (pH = 7.4) 0.23868172 
Log P 1.0032908  Molar Refractivity 81.138 cm3
Polarizability 30.956013 Å3 Polar Surface Area 62.36 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 - D449360 external link
Degradation product of Ranitidine (R120000)

REFERENCES

REFERENCES

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  • • Teraoka, R., et al.: J. Pharm. Sci., 82, 601 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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