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28004-63-9 molecular structure
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5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 10855
Molecular Formular: C8H5Cl2N3S
Molecular Mass: 246.1164
Monoisotopic Mass: 244.95812354
SMILES and InChIs

SMILES:
c1(sc(nn1)N)c1c(cc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)c1nnc(s1)N
InChI:
InChI=1S/C8H5Cl2N3S/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
InChIKey:
KNZULSYPOPMUED-UHFFFAOYSA-N

Cite this record

CBID:10855 http://www.chembase.cn/molecule-10855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-amine
5-(2,4-Dichlorophenyl)-[1,3,4]thiadiazol-2-yl-amine
CAS Number
28004-63-9
MDL Number
MFCD00475836
PubChem SID
160974162
PubChem CID
182638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 182638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.703872  H Acceptors
H Donor LogD (pH = 5.5) 2.8364706 
LogD (pH = 7.4) 2.8364754  Log P 2.8364756 
Molar Refractivity 70.2741 cm3 Polarizability 22.498056 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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