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58139-59-6 molecular structure
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4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine

ChemBase ID: 118265
Molecular Formular: C6H6N4S2
Molecular Mass: 198.26864
Monoisotopic Mass: 198.00338821
SMILES and InChIs

SMILES:
c1(c2nc(sc2)N)nc(sc1)N
Canonical SMILES:
Nc1scc(n1)c1csc(n1)N
InChI:
InChI=1S/C6H6N4S2/c7-5-9-3(1-11-5)4-2-12-6(8)10-4/h1-2H,(H2,7,9)(H2,8,10)
InChIKey:
MRFMTBTUKQIBDI-UHFFFAOYSA-N

Cite this record

CBID:118265 http://www.chembase.cn/molecule-118265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
Synonyms
4,4'-bi-1,3-thiazole-2,2'-diamine
CAS Number
58139-59-6
MDL Number
MFCD01740587
PubChem SID
162089757
PubChem CID
42654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2182-0164 external link Add to cart Please log in.
Data Source Data ID
PubChem 42654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.174547  H Acceptors
H Donor LogD (pH = 5.5) 1.4114896 
LogD (pH = 7.4) 1.4202921  Log P 1.4204055 
Molar Refractivity 49.2144 cm3 Polarizability 19.147978 Å3
Polar Surface Area 77.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.31 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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