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40207-02-1 molecular structure
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3-amino-1-(2-methoxyphenyl)thiourea

ChemBase ID: 52143
Molecular Formular: C8H11N3OS
Molecular Mass: 197.25744
Monoisotopic Mass: 197.06228299
SMILES and InChIs

SMILES:
NNC(=S)Nc1c(cccc1)OC
Canonical SMILES:
NNC(=S)Nc1ccccc1OC
InChI:
InChI=1S/C8H11N3OS/c1-12-7-5-3-2-4-6(7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)
InChIKey:
ZZRBYYMDUDFTNR-UHFFFAOYSA-N

Cite this record

CBID:52143 http://www.chembase.cn/molecule-52143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2-methoxyphenyl)thiourea
IUPAC Traditional name
3-amino-1-(2-methoxyphenyl)thiourea
Synonyms
4-(2-Methoxyphenyl)-3-thiosemicarbazide
N-(2-methoxyphenyl)hydrazine-1-carbothioamide
CAS Number
40207-02-1
MDL Number
MFCD00041276
PubChem SID
162056906
PubChem CID
736992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.027027  H Acceptors
H Donor LogD (pH = 5.5) 1.3068087 
LogD (pH = 7.4) 1.3129557  Log P 1.3131332 
Molar Refractivity 58.5359 cm3 Polarizability 21.820417 Å3
Polar Surface Area 59.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
156-158°C (dec) 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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