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87958-67-6 molecular structure
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3-methyl-1-{[(2Z)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea

ChemBase ID: 126478
Molecular Formular: C8H12N4OS2
Molecular Mass: 244.33708
Monoisotopic Mass: 244.04525302
SMILES and InChIs

SMILES:
S=C(N/N=C/1\SCC(=O)N1CC=C)NC
Canonical SMILES:
CNC(=S)N/N=C/1\SCC(=O)N1CC=C
InChI:
InChI=1S/C8H12N4OS2/c1-3-4-12-6(13)5-15-8(12)11-10-7(14)9-2/h3H,1,4-5H2,2H3,(H2,9,10,14)/b11-8-
InChIKey:
DDYJDIHOSRTMSE-FLIBITNWSA-N

Cite this record

CBID:126478 http://www.chembase.cn/molecule-126478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-{[(2Z)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea
IUPAC Traditional name
3-methyl-1-{[(2Z)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}thiourea
Synonyms
CGP 52608
CAS Number
87958-67-6
PubChem SID
162220811
PubChem CID
6509863
5487510
Chemspider ID
4589397
Wikipedia Title
CGP_52608

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.596384  H Acceptors
H Donor LogD (pH = 5.5) 0.8803292 
LogD (pH = 7.4) 0.8776203  Log P 0.8803739 
Molar Refractivity 66.0863 cm3 Polarizability 25.250866 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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