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30062-47-6 molecular structure
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5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 113547
Molecular Formular: C5H9N3S2
Molecular Mass: 175.27506
Monoisotopic Mass: 175.0237893
SMILES and InChIs

SMILES:
s1c(nnc1N)SC(C)C
Canonical SMILES:
CC(Sc1nnc(s1)N)C
InChI:
InChI=1S/C5H9N3S2/c1-3(2)9-5-8-7-4(6)10-5/h3H,1-2H3,(H2,6,7)
InChIKey:
QCMMKDSALYWVRF-UHFFFAOYSA-N

Cite this record

CBID:113547 http://www.chembase.cn/molecule-113547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(isopropylthio)-1,3,4-thiadiazol-2-amine
CAS Number
30062-47-6
MDL Number
MFCD00925753
PubChem SID
162097940
PubChem CID
583932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 583932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.482455  H Acceptors
H Donor LogD (pH = 5.5) 1.4819083 
LogD (pH = 7.4) 1.4819101  Log P 1.4819101 
Molar Refractivity 47.0609 cm3 Polarizability 17.02723 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
3.446 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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