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MFCD00041298 molecular structure
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3-amino-1-[4-(dimethylamino)phenyl]thiourea

ChemBase ID: 270655
Molecular Formular: C9H14N4S
Molecular Mass: 210.29926
Monoisotopic Mass: 210.09391747
SMILES and InChIs

SMILES:
C(=S)(Nc1ccc(N(C)C)cc1)NN
Canonical SMILES:
NNC(=S)Nc1ccc(cc1)N(C)C
InChI:
InChI=1S/C9H14N4S/c1-13(2)8-5-3-7(4-6-8)11-9(14)12-10/h3-6H,10H2,1-2H3,(H2,11,12,14)
InChIKey:
BUTRWRZGFTVYAG-UHFFFAOYSA-N

Cite this record

CBID:270655 http://www.chembase.cn/molecule-270655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-[4-(dimethylamino)phenyl]thiourea
IUPAC Traditional name
3-amino-1-[4-(dimethylamino)phenyl]thiourea
Synonyms
3-amino-1-[4-(dimethylamino)phenyl]thiourea
MDL Number
MFCD00041298
PubChem SID
164326565
PubChem CID
12722498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69669 external link Add to cart Please log in.
Data Source Data ID
PubChem 12722498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.59108  H Acceptors
H Donor LogD (pH = 5.5) 1.5029155 
LogD (pH = 7.4) 1.575167  Log P 1.5788484 
Molar Refractivity 66.5013 cm3 Polarizability 24.132498 Å3
Polar Surface Area 53.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
0.424 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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