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122641-10-5 molecular structure
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[2-(morpholin-4-yl)ethyl]thiourea

ChemBase ID: 52162
Molecular Formular: C7H15N3OS
Molecular Mass: 189.2785
Monoisotopic Mass: 189.09358312
SMILES and InChIs

SMILES:
N(C(=S)N)CCN1CCOCC1
Canonical SMILES:
NC(=S)NCCN1CCOCC1
InChI:
InChI=1S/C7H15N3OS/c8-7(12)9-1-2-10-3-5-11-6-4-10/h1-6H2,(H3,8,9,12)
InChIKey:
MIVHEVIWHMEELG-UHFFFAOYSA-N

Cite this record

CBID:52162 http://www.chembase.cn/molecule-52162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(morpholin-4-yl)ethyl]thiourea
IUPAC Traditional name
2-(morpholin-4-yl)ethylthiourea
Synonyms
1-(2-Morpholinoethyl)-2-thiourea
CAS Number
122641-10-5
MDL Number
MFCD00135123
PubChem SID
162056925
PubChem CID
2760134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056775 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.159408  H Acceptors
H Donor LogD (pH = 5.5) -1.322576 
LogD (pH = 7.4) -0.4841417  Log P -0.45014414 
Molar Refractivity 53.1238 cm3 Polarizability 20.82078 Å3
Polar Surface Area 50.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
105-108°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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