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37844-22-7 molecular structure
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5-[(2-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol

ChemBase ID: 248238
Molecular Formular: C8H6ClN3S2
Molecular Mass: 243.73634
Monoisotopic Mass: 242.96916689
SMILES and InChIs

SMILES:
c1(sc(nn1)S)Nc1c(Cl)cccc1
Canonical SMILES:
Sc1nnc(s1)Nc1ccccc1Cl
InChI:
InChI=1S/C8H6ClN3S2/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
InChIKey:
DXNZMIGMBVWIRQ-UHFFFAOYSA-N

Cite this record

CBID:248238 http://www.chembase.cn/molecule-248238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
IUPAC Traditional name
5-[(2-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
Synonyms
5-[(2-chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CAS Number
37844-22-7
MDL Number
MFCD00178429
PubChem SID
164304148
PubChem CID
696247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12827 external link Add to cart Please log in.
Data Source Data ID
PubChem 696247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.631622  H Acceptors
H Donor LogD (pH = 5.5) 3.2242212 
LogD (pH = 7.4) 2.5033717  Log P 3.2539694 
Molar Refractivity 61.6366 cm3 Polarizability 22.979065 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
174 - 176°C expand Show data source
Hydrophobicity(logP)
4.022 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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