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53068-24-9 molecular structure
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3-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

ChemBase ID: 52104
Molecular Formular: C11H17N3O2S
Molecular Mass: 255.33658
Monoisotopic Mass: 255.1041478
SMILES and InChIs

SMILES:
NNC(=S)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
NNC(=S)NCCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C11H17N3O2S/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(17)14-12/h3-4,7H,5-6,12H2,1-2H3,(H2,13,14,17)
InChIKey:
QQXGPRQIXQPVTQ-UHFFFAOYSA-N

Cite this record

CBID:52104 http://www.chembase.cn/molecule-52104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
IUPAC Traditional name
3-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
Synonyms
4-(3,4-Dimethoxyphenethyl)-3-thiosemicarbazide
CAS Number
53068-24-9
MDL Number
MFCD00041305
PubChem SID
162056867
PubChem CID
708468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 708468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.99943  H Acceptors
H Donor LogD (pH = 5.5) 1.1414193 
LogD (pH = 7.4) 1.1509055  Log P 1.1510279 
Molar Refractivity 72.8083 cm3 Polarizability 28.023384 Å3
Polar Surface Area 68.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
135-137°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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