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42135-73-9 molecular structure
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3-amino-1-(3-methoxyphenyl)thiourea

ChemBase ID: 230566
Molecular Formular: C8H11N3OS
Molecular Mass: 197.25744
Monoisotopic Mass: 197.06228299
SMILES and InChIs

SMILES:
C(=S)(Nc1cc(OC)ccc1)NN
Canonical SMILES:
NNC(=S)Nc1cccc(c1)OC
InChI:
InChI=1S/C8H11N3OS/c1-12-7-4-2-3-6(5-7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)
InChIKey:
YIEIRPNECOGSTC-UHFFFAOYSA-N

Cite this record

CBID:230566 http://www.chembase.cn/molecule-230566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(3-methoxyphenyl)thiourea
IUPAC Traditional name
3-amino-1-(3-methoxyphenyl)thiourea
Synonyms
N-(3-methoxyphenyl)hydrazinecarbothioamide
CAS Number
42135-73-9
MDL Number
MFCD00041290
PubChem SID
164286476
PubChem CID
773783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03802 external link Add to cart Please log in.
Data Source Data ID
PubChem 773783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.40228  H Acceptors
H Donor LogD (pH = 5.5) 1.3067545 
LogD (pH = 7.4) 1.3089693  Log P 1.3131332 
Molar Refractivity 58.5359 cm3 Polarizability 21.819115 Å3
Polar Surface Area 59.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
168 - 170°C expand Show data source
Hydrophobicity(logP)
0.178 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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