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886-26-0 molecular structure
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5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

ChemBase ID: 134411
Molecular Formular: C11H12N2O2S
Molecular Mass: 236.29018
Monoisotopic Mass: 236.06194863
SMILES and InChIs

SMILES:
CN1C(=O)C(NC1=S)Cc1ccc(cc1)O
Canonical SMILES:
CN1C(=S)NC(C1=O)Cc1ccc(cc1)O
InChI:
InChI=1S/C11H12N2O2S/c1-13-10(15)9(12-11(13)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,12,16)
InChIKey:
VYIBESPZQFAJRM-UHFFFAOYSA-N

Cite this record

CBID:134411 http://www.chembase.cn/molecule-134411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
IUPAC Traditional name
5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
Synonyms
MTH-DL-Tyrosine
CAS Number
886-26-0
MDL Number
MFCD00057191
PubChem SID
24897078
162228687
PubChem CID
3839589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3839589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.492148  H Acceptors
H Donor LogD (pH = 5.5) 1.5848039 
LogD (pH = 7.4) 1.5813695  Log P 1.5848504 
Molar Refractivity 65.0275 cm3 Polarizability 25.19367 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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