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74920-46-0 molecular structure
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(5E)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

ChemBase ID: 113118
Molecular Formular: C10H8N2O2S
Molecular Mass: 220.24772
Monoisotopic Mass: 220.03064851
SMILES and InChIs

SMILES:
N1C(=S)N/C(=C/c2cc(O)ccc2)/C1=O
Canonical SMILES:
S=C1NC(=O)/C(=C\c2cccc(c2)O)/N1
InChI:
InChI=1S/C10H8N2O2S/c13-7-3-1-2-6(4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5+
InChIKey:
TUUSMEPEGIXSAQ-VMPITWQZSA-N

Cite this record

CBID:113118 http://www.chembase.cn/molecule-113118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
IUPAC Traditional name
(5E)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Synonyms
5-[1-(3-Hydroxy-phenyl)-meth-(Z)-ylidene]-2-thioxo-imidazolidin-4-one
CAS Number
74920-46-0
MDL Number
MFCD00642724
PubChem SID
162097601
PubChem CID
744523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F0037-7410 external link Add to cart Please log in.
Data Source Data ID
PubChem 744523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8401027  H Acceptors
H Donor LogD (pH = 5.5) 1.2618486 
LogD (pH = 7.4) 1.1299623  Log P 1.263807 
Molar Refractivity 61.6993 cm3 Polarizability 23.183132 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.004 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

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