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39181-44-7 molecular structure
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5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 312273
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
s1c(nnc1Cc1c(C)cccc1)N
Canonical SMILES:
Nc1nnc(s1)Cc1ccccc1C
InChI:
InChI=1S/C10H11N3S/c1-7-4-2-3-5-8(7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey:
FXMPPKHZLHTOHO-UHFFFAOYSA-N

Cite this record

CBID:312273 http://www.chembase.cn/molecule-312273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-methylbenzyl)-1,3,4-thiadiazol-2-amine
CAS Number
39181-44-7
MDL Number
MFCD00034731

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.074427  LogD (pH = 7.4) 2.0744417 
Log P 2.074442  Molar Refractivity 59.7667 cm3
Polarizability 21.493439 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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