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40207-03-2 molecular structure
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3-amino-1-(4-methoxyphenyl)thiourea

ChemBase ID: 52144
Molecular Formular: C8H11N3OS
Molecular Mass: 197.25744
Monoisotopic Mass: 197.06228299
SMILES and InChIs

SMILES:
NNC(=S)Nc1ccc(cc1)OC
Canonical SMILES:
NNC(=S)Nc1ccc(cc1)OC
InChI:
InChI=1S/C8H11N3OS/c1-12-7-4-2-6(3-5-7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)
InChIKey:
XFTUQILJEQYQHK-UHFFFAOYSA-N

Cite this record

CBID:52144 http://www.chembase.cn/molecule-52144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(4-methoxyphenyl)thiourea
IUPAC Traditional name
3-amino-1-(4-methoxyphenyl)thiourea
Synonyms
4-(4-Methoxyphenyl)-3-thiosemicarbazide
N1-(4-methoxyphenyl)hydrazine-1-carbothioamide
CAS Number
40207-03-2
MDL Number
MFCD00025143
PubChem SID
162056907
PubChem CID
737138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.50672  H Acceptors
H Donor LogD (pH = 5.5) 1.3067653 
LogD (pH = 7.4) 1.3098387  Log P 1.3131332 
Molar Refractivity 58.5359 cm3 Polarizability 21.818445 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
154-156°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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