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38951-60-9 molecular structure
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5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione

ChemBase ID: 231960
Molecular Formular: C9H10N2S2
Molecular Mass: 210.3191
Monoisotopic Mass: 210.02854033
SMILES and InChIs

SMILES:
S1C(=S)NN(C1C)c1ccccc1
Canonical SMILES:
CC1SC(=S)NN1c1ccccc1
InChI:
InChI=1S/C9H10N2S2/c1-7-11(10-9(12)13-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,12)
InChIKey:
UCOSZMPNTRCHEN-UHFFFAOYSA-N

Cite this record

CBID:231960 http://www.chembase.cn/molecule-231960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione
IUPAC Traditional name
5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione
Synonyms
5-Methyl-4-phenyl-[1,3,4]thiadiazolidine-2-thione
CAS Number
38951-60-9
MDL Number
MFCD00227503
PubChem SID
164287870
PubChem CID
3772599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06028 external link Add to cart Please log in.
Data Source Data ID
PubChem 3772599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8128414  H Acceptors
H Donor LogD (pH = 5.5) 3.1444604 
LogD (pH = 7.4) 2.6341965  Log P 3.162691 
Molar Refractivity 71.7858 cm3 Polarizability 23.94592 Å3
Polar Surface Area 15.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.728 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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