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767-17-9 molecular structure
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diamino-1,3,5-triazine-2-thiol

ChemBase ID: 234586
Molecular Formular: C3H5N5S
Molecular Mass: 143.1703
Monoisotopic Mass: 143.02656619
SMILES and InChIs

SMILES:
n1c(nc(nc1N)N)S
Canonical SMILES:
Nc1nc(N)nc(n1)S
InChI:
InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
InChIKey:
HRIJSYATNFJXHM-UHFFFAOYSA-N

Cite this record

CBID:234586 http://www.chembase.cn/molecule-234586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diamino-1,3,5-triazine-2-thiol
IUPAC Traditional name
diamino-1,3,5-triazine-2-thiol
Synonyms
4,6-diamino-1,3,5-triazine-2-thiol
CAS Number
767-17-9
MDL Number
MFCD01678837
PubChem SID
164290496
PubChem CID
3000734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09694 external link Add to cart Please log in.
Data Source Data ID
PubChem 3000734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.748185  H Acceptors
H Donor LogD (pH = 5.5) 0.32599393 
LogD (pH = 7.4) 0.30910328  Log P 0.32744536 
Molar Refractivity 39.7702 cm3 Polarizability 13.083395 Å3
Polar Surface Area 90.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.0030 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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