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57235-54-8 molecular structure
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5-cyclopentyl-1,3,4-thiadiazol-2-amine

ChemBase ID: 13944
Molecular Formular: C7H11N3S
Molecular Mass: 169.24734
Monoisotopic Mass: 169.06736837
SMILES and InChIs

SMILES:
c1(C2CCCC2)sc(nn1)N
Canonical SMILES:
Nc1nnc(s1)C1CCCC1
InChI:
InChI=1S/C7H11N3S/c8-7-10-9-6(11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,10)
InChIKey:
MGSBORAJOCQFOK-UHFFFAOYSA-N

Cite this record

CBID:13944 http://www.chembase.cn/molecule-13944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyclopentyl-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-cyclopentyl-1,3,4-thiadiazol-2-amine
Synonyms
2-Amino-5-cyclopentyl-1,3,4-thiadiazole
5-cyclopentyl-1,3,4-thiadiazol-2-amine
CAS Number
57235-54-8
MDL Number
MFCD01044255
PubChem SID
160977251
PubChem CID
2063687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2063687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.979205  H Acceptors
H Donor LogD (pH = 5.5) 1.3955954 
LogD (pH = 7.4) 1.395614  Log P 1.3956143 
Molar Refractivity 46.6048 cm3 Polarizability 16.81085 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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