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612507-13-8 molecular structure
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5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione

ChemBase ID: 167646
Molecular Formular: C12H10N2S2
Molecular Mass: 246.3512
Monoisotopic Mass: 246.02854033
SMILES and InChIs

SMILES:
c12c([nH]c3c(c(=S)[nH]1)cc(s3)C)cccc2
Canonical SMILES:
Cc1sc2c(c1)c(=S)[nH]c1c([nH]2)cccc1
InChI:
InChI=1S/C12H10N2S2/c1-7-6-8-11(15)13-9-4-2-3-5-10(9)14-12(8)16-7/h2-6,14H,1H3,(H,13,15)
InChIKey:
VHCDCUWOPDPJLF-UHFFFAOYSA-N

Cite this record

CBID:167646 http://www.chembase.cn/molecule-167646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione
IUPAC Traditional name
5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-8-thione
Synonyms
5,10-Dihydro-2-methyl-4H-thieno[2,3-b][1,5]benzodiazepine-4-thione(Olanzapine Impurity)
CAS Number
612507-13-8
PubChem SID
162261779
PubChem CID
21093501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449188 external link Add to cart
PubChem 21093501 external link
Data Source Data ID Price
TRC
D449188 external link Add to cart Please log in.
Data Source Data ID
PubChem 21093501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.987162  H Acceptors
H Donor LogD (pH = 5.5) 4.0139775 
LogD (pH = 7.4) 4.013872  Log P 4.013979 
Molar Refractivity 73.3326 cm3 Polarizability 27.1437 Å3
Polar Surface Area 24.06 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 - D449188 external link
Olanzapine impurity.

REFERENCES

REFERENCES

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  • • Chakrabarti, J., et al.: J. Med. Chem., 25, 1133 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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