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1086385-86-5 molecular structure
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5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine

ChemBase ID: 118813
Molecular Formular: C12H15N3S
Molecular Mass: 233.3326
Monoisotopic Mass: 233.0986685
SMILES and InChIs

SMILES:
n1c(snc1N)c1ccc(C(C)(C)C)cc1
Canonical SMILES:
CC(c1ccc(cc1)c1snc(n1)N)(C)C
InChI:
InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)15-16-10/h4-7H,1-3H3,(H2,13,15)
InChIKey:
KMTRRQKJAQTEEY-UHFFFAOYSA-N

Cite this record

CBID:118813 http://www.chembase.cn/molecule-118813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine
IUPAC Traditional name
5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine
Synonyms
5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-amine
CAS Number
1086385-86-5
MDL Number
MFCD11655562
PubChem SID
162098739
PubChem CID
46741383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F9995-0039 external link Add to cart Please log in.
Data Source Data ID
PubChem 46741383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.504673  H Acceptors
H Donor LogD (pH = 5.5) 3.752579 
LogD (pH = 7.4) 3.7527292  Log P 3.752731 
Molar Refractivity 79.4936 cm3 Polarizability 25.921997 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
4.042 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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