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68161-70-6 molecular structure
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5-(cyclohexylamino)-1,3,4-thiadiazole-2-thiol

ChemBase ID: 230311
Molecular Formular: C8H13N3S2
Molecular Mass: 215.33892
Monoisotopic Mass: 215.05508943
SMILES and InChIs

SMILES:
s1c(nnc1S)NC1CCCCC1
Canonical SMILES:
Sc1nnc(s1)NC1CCCCC1
InChI:
InChI=1S/C8H13N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKey:
JOPULZODGGQCOM-UHFFFAOYSA-N

Cite this record

CBID:230311 http://www.chembase.cn/molecule-230311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(cyclohexylamino)-1,3,4-thiadiazole-2-thiol
IUPAC Traditional name
5-(cyclohexylamino)-1,3,4-thiadiazole-2-thiol
Synonyms
5-Cyclohexylamino-[1,3,4]thiadiazole-2-thiol
CAS Number
68161-70-6
MDL Number
MFCD00087298
PubChem SID
164286221
PubChem CID
708403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03406 external link Add to cart Please log in.
Data Source Data ID
PubChem 708403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.302037  H Acceptors
H Donor LogD (pH = 5.5) 2.4755054 
LogD (pH = 7.4) 2.1492097  Log P 2.4820478 
Molar Refractivity 59.5536 cm3 Polarizability 21.79892 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
Hydrophobicity(logP)
3.341 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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