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77644-45-2 molecular structure
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3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea

ChemBase ID: 52161
Molecular Formular: C7H16N4OS
Molecular Mass: 204.29314
Monoisotopic Mass: 204.10448215
SMILES and InChIs

SMILES:
NNC(=S)NCCN1CCOCC1
Canonical SMILES:
NNC(=S)NCCN1CCOCC1
InChI:
InChI=1S/C7H16N4OS/c8-10-7(13)9-1-2-11-3-5-12-6-4-11/h1-6,8H2,(H2,9,10,13)
InChIKey:
OBGPRENQQPWJOC-UHFFFAOYSA-N

Cite this record

CBID:52161 http://www.chembase.cn/molecule-52161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea
IUPAC Traditional name
3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea
Synonyms
4-(2-Morpholinoethyl)-3-thiosemicarbazide
4-[2-(4-Morpholino)ethyl]-3-thiosemicarbazide
4-[2-(4-Morpholinyl)ethyl]-3-thiosemicarbazide
3-amino-1-[2-(morpholin-4-yl)ethyl]thiourea
1'-[2-(4-吗啉)乙基]-1-氨基硫脲
CAS Number
77644-45-2
MDL Number
MFCD00041220
Beilstein Number
4733425
PubChem SID
162056924
PubChem CID
736209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.976541  H Acceptors
H Donor LogD (pH = 5.5) -1.503805 
LogD (pH = 7.4) -0.77144045  Log P -0.7466198 
Molar Refractivity 57.6079 cm3 Polarizability 22.252798 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
163 - 165°C expand Show data source
164-168°C expand Show data source
168-170°C expand Show data source
Hydrophobicity(logP)
-0.725 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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