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32813-48-2 molecular structure
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3-amino-1-[3-(morpholin-4-yl)propyl]thiourea

ChemBase ID: 52163
Molecular Formular: C8H18N4OS
Molecular Mass: 218.31972
Monoisotopic Mass: 218.12013222
SMILES and InChIs

SMILES:
NNC(=S)NCCCN1CCOCC1
Canonical SMILES:
NNC(=S)NCCCN1CCOCC1
InChI:
InChI=1S/C8H18N4OS/c9-11-8(14)10-2-1-3-12-4-6-13-7-5-12/h1-7,9H2,(H2,10,11,14)
InChIKey:
CDEOWFKHBKXPIO-UHFFFAOYSA-N

Cite this record

CBID:52163 http://www.chembase.cn/molecule-52163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-[3-(morpholin-4-yl)propyl]thiourea
IUPAC Traditional name
3-amino-1-[3-(morpholin-4-yl)propyl]thiourea
Synonyms
4-(3-Morpholinopropyl)-3-thiosemicarbazide
4-[3-(4-Morpholino)propyl]-3-thiosemicarbazide
4-[3-(4-Morpholinyl)propyl]-3-thiosemicarbazide
3-amino-1-[3-(morpholin-4-yl)propyl]thiourea
4-[3-(4-吗啉)丙基]-3-氨基硫脲
CAS Number
32813-48-2
EC Number
000-000-0
MDL Number
MFCD00023400
Beilstein Number
881684
PubChem SID
162056926
PubChem CID
1809200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1809200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.006403  H Acceptors
H Donor LogD (pH = 5.5) -2.0557957 
LogD (pH = 7.4) -0.79310584  Log P -0.6866601 
Molar Refractivity 62.4733 cm3 Polarizability 24.092777 Å3
Polar Surface Area 62.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
135-137°C expand Show data source
135-137°C expand Show data source
Hydrophobicity(logP)
-0.536 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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