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115842-95-0 molecular structure
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4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine

ChemBase ID: 83162
Molecular Formular: C9H9N3OS
Molecular Mass: 207.25226
Monoisotopic Mass: 207.04663292
SMILES and InChIs

SMILES:
n1nc(c(s1)N)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1nnsc1N
InChI:
InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-9(10)14-12-11-8/h2-5H,10H2,1H3
InChIKey:
OOWWXFVMCYHRCI-UHFFFAOYSA-N

Cite this record

CBID:83162 http://www.chembase.cn/molecule-83162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine
IUPAC Traditional name
4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine
Synonyms
4-(4-methoxyphenyl)-1,2,3-thiadiazol-5-amine
4-(4-Methoxyphenyl)-1,2,3-thiadiazol-5-amine
5-Amino-4-(4-methoxyphenyl)-1,2,3-thiadiazole
CAS Number
115842-95-0
MDL Number
MFCD03407307
PubChem SID
162070281
PubChem CID
2779743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.564707  H Acceptors
H Donor LogD (pH = 5.5) 1.774419 
LogD (pH = 7.4) 1.7744573  Log P 1.7744579 
Molar Refractivity 55.4437 cm3 Polarizability 21.845118 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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