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2770-75-4 molecular structure
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6-amino-1,3,5-triazine-2,4-dithiol

ChemBase ID: 86918
Molecular Formular: C3H4N4S2
Molecular Mass: 160.22066
Monoisotopic Mass: 159.98773815
SMILES and InChIs

SMILES:
n1c(nc(nc1S)N)S
Canonical SMILES:
Nc1nc(S)nc(n1)S
InChI:
InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
InChIKey:
QQLZTRHXUSFZOM-UHFFFAOYSA-N

Cite this record

CBID:86918 http://www.chembase.cn/molecule-86918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-1,3,5-triazine-2,4-dithiol
IUPAC Traditional name
6-amino-1,3,5-triazine-2,4-dithiol
Synonyms
6-amino-1,3,5-triazine-2,4-dithiol
2-Amino-4,6-dimercapto-s-triazine
2-Amino-1,3,5-triazine-4,6-dithiol
2-氨基-1,3,5-三嗪-4,6-二硫醇
CAS Number
2770-75-4
EC Number
220-463-4
MDL Number
MFCD00047346
PubChem SID
162074034
PubChem CID
2747564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2747564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.279069  H Acceptors
H Donor LogD (pH = 5.5) 1.2488762 
LogD (pH = 7.4) 1.1971786  Log P 1.2495785 
Molar Refractivity 43.0796 cm3 Polarizability 14.996449 Å3
Polar Surface Area 64.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>360°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
TECH expand Show data source
tech. 90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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