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40106-45-4 molecular structure
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3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

ChemBase ID: 71823
Molecular Formular: C10H12N4S
Molecular Mass: 220.29408
Monoisotopic Mass: 220.0782674
SMILES and InChIs

SMILES:
s1c2c(CCCC2)c2c1ncnc2NN
Canonical SMILES:
NNc1ncnc2c1c1CCCCc1s2
InChI:
InChI=1S/C10H12N4S/c11-14-9-8-6-3-1-2-4-7(6)15-10(8)13-5-12-9/h5H,1-4,11H2,(H,12,13,14)
InChIKey:
RLYKRTXCPRRQST-UHFFFAOYSA-N

Cite this record

CBID:71823 http://www.chembase.cn/molecule-71823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene
IUPAC Traditional name
3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
3-hydrazinyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene
Synonyms
4-Hydrazino-5,6,7,8-tetrahydro-[1]benzothieno[2,3-d]pyrimidine
4-hydrazino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
4-hydrazinyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
CAS Number
40106-45-4
MDL Number
MFCD00454415
PubChem SID
162037188
PubChem CID
731275

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.567001  H Acceptors
H Donor LogD (pH = 5.5) 2.8457904 
LogD (pH = 7.4) 2.8637822  Log P 2.864016 
Molar Refractivity 63.4555 cm3 Polarizability 23.094168 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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