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72836-32-9 molecular structure
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5-(pentan-2-yl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 37580
Molecular Formular: C7H13N3S
Molecular Mass: 171.26322
Monoisotopic Mass: 171.08301843
SMILES and InChIs

SMILES:
s1c(nnc1N)C(CCC)C
Canonical SMILES:
CC(c1nnc(s1)N)CCC
InChI:
InChI=1S/C7H13N3S/c1-3-4-5(2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKey:
HOHNTLTVCFMTLE-UHFFFAOYSA-N

Cite this record

CBID:37580 http://www.chembase.cn/molecule-37580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pentan-2-yl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(pentan-2-yl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(1-Methylbutyl)-1,3,4-thiadiazol-2-amine
CAS Number
72836-32-9
MDL Number
MFCD07364757
PubChem SID
161000887
PubChem CID
4777940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4777940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.996134  H Acceptors
H Donor LogD (pH = 5.5) 1.8593205 
LogD (pH = 7.4) 1.8593398  Log P 1.8593402 
Molar Refractivity 48.407 cm3 Polarizability 17.524559 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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