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206559-55-9 molecular structure
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3-amino-1-[(3,4-dichlorophenyl)methyl]thiourea

ChemBase ID: 52093
Molecular Formular: C8H9Cl2N3S
Molecular Mass: 250.14816
Monoisotopic Mass: 248.98942366
SMILES and InChIs

SMILES:
NNC(=S)NCc1cc(c(cc1)Cl)Cl
Canonical SMILES:
NNC(=S)NCc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C8H9Cl2N3S/c9-6-2-1-5(3-7(6)10)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKey:
MVZAMZJSSMCETJ-UHFFFAOYSA-N

Cite this record

CBID:52093 http://www.chembase.cn/molecule-52093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-[(3,4-dichlorophenyl)methyl]thiourea
IUPAC Traditional name
3-amino-1-[(3,4-dichlorophenyl)methyl]thiourea
Synonyms
4-(3,4-Dichlorobenzyl)-3-thiosemicarbazide
CAS Number
206559-55-9
MDL Number
MFCD00070641
PubChem SID
162056856
PubChem CID
2758077

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 2758077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.894677  H Acceptors
H Donor LogD (pH = 5.5) 2.376205 
LogD (pH = 7.4) 2.3856764  Log P 2.3857985 
Molar Refractivity 64.7365 cm3 Polarizability 24.922825 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
171-173°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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