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27052-19-3 molecular structure
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2-(cyclohexylamino)-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 232196
Molecular Formular: C9H14N2OS
Molecular Mass: 198.28526
Monoisotopic Mass: 198.08268408
SMILES and InChIs

SMILES:
N1=C(SCC1=O)NC1CCCCC1
Canonical SMILES:
O=C1CSC(=N1)NC1CCCCC1
InChI:
InChI=1S/C9H14N2OS/c12-8-6-13-9(11-8)10-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,11,12)
InChIKey:
LGDNSSDSIYKHAC-UHFFFAOYSA-N

Cite this record

CBID:232196 http://www.chembase.cn/molecule-232196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclohexylamino)-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
2-(cyclohexylamino)-5H-1,3-thiazol-4-one
Synonyms
2-Cyclohexylamino-thiazol-4-one
CAS Number
27052-19-3
MDL Number
MFCD04606916
PubChem SID
164288106
PubChem CID
651053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06384 external link Add to cart Please log in.
Data Source Data ID
PubChem 651053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.2372937  H Acceptors
H Donor LogD (pH = 5.5) 0.96579427 
LogD (pH = 7.4) -0.6702944  Log P 1.4168406 
Molar Refractivity 53.3076 cm3 Polarizability 20.886257 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.036 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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