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642092-87-3 molecular structure
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2-[(2-aminoethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

ChemBase ID: 307209
Molecular Formular: C5H9N3S2
Molecular Mass: 175.27506
Monoisotopic Mass: 175.0237893
SMILES and InChIs

SMILES:
s1c(nnc1C)SCCN
Canonical SMILES:
Cc1nnc(s1)SCCN
InChI:
InChI=1S/C5H9N3S2/c1-4-7-8-5(10-4)9-3-2-6/h2-3,6H2,1H3
InChIKey:
DUIDUDBKDBJDFG-UHFFFAOYSA-N

Cite this record

CBID:307209 http://www.chembase.cn/molecule-307209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-aminoethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
IUPAC Traditional name
2-[(2-aminoethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
Synonyms
2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanamine
CAS Number
642092-87-3
MDL Number
MFCD04971035

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.851319  LogD (pH = 7.4) -1.843458 
Log P 0.12715454  Molar Refractivity 46.2151 cm3
Polarizability 17.325512 Å3 Polar Surface Area 51.8 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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