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89984-45-2 molecular structure
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3-(morpholin-4-yl)-3-oxopropanethioamide

ChemBase ID: 249483
Molecular Formular: C7H12N2O2S
Molecular Mass: 188.24738
Monoisotopic Mass: 188.06194863
SMILES and InChIs

SMILES:
C(=O)(CC(=S)N)N1CCOCC1
Canonical SMILES:
O=C(N1CCOCC1)CC(=S)N
InChI:
InChI=1S/C7H12N2O2S/c8-6(12)5-7(10)9-1-3-11-4-2-9/h1-5H2,(H2,8,12)
InChIKey:
WNKGERRTWOSDEM-UHFFFAOYSA-N

Cite this record

CBID:249483 http://www.chembase.cn/molecule-249483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(morpholin-4-yl)-3-oxopropanethioamide
IUPAC Traditional name
3-(morpholin-4-yl)-3-oxopropanethioamide
Synonyms
3-morpholin-4-yl-3-oxopropanethioamide
CAS Number
89984-45-2
MDL Number
MFCD06244880
PubChem SID
164305393
PubChem CID
1493878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13413 external link Add to cart Please log in.
Data Source Data ID
PubChem 1493878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.670003  H Acceptors
H Donor LogD (pH = 5.5) -0.8264927 
LogD (pH = 7.4) -0.8264872  Log P -0.82628125 
Molar Refractivity 49.491 cm3 Polarizability 19.383392 Å3
Polar Surface Area 55.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
-0.776 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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