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23822-07-3 molecular structure
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2,4-dimethoxybenzene-1-carbothioamide

ChemBase ID: 235333
Molecular Formular: C9H11NO2S
Molecular Mass: 197.25414
Monoisotopic Mass: 197.0510496
SMILES and InChIs

SMILES:
c1(C(=S)N)c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1C(=S)N
InChI:
InChI=1S/C9H11NO2S/c1-11-6-3-4-7(9(10)13)8(5-6)12-2/h3-5H,1-2H3,(H2,10,13)
InChIKey:
KYGPUPQKDUNOLW-UHFFFAOYSA-N

Cite this record

CBID:235333 http://www.chembase.cn/molecule-235333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethoxybenzene-1-carbothioamide
IUPAC Traditional name
2,4-dimethoxybenzenecarbothioamide
Synonyms
2,4-dimethoxybenzenecarbothioamide
CAS Number
23822-07-3
MDL Number
MFCD04973328
PubChem SID
164291243
PubChem CID
3857241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10111 external link Add to cart Please log in.
Data Source Data ID
PubChem 3857241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.773054  H Acceptors
H Donor LogD (pH = 5.5) 1.3984134 
LogD (pH = 7.4) 1.3984296  Log P 1.3984132 
Molar Refractivity 56.0537 cm3 Polarizability 21.566618 Å3
Polar Surface Area 44.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.523 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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