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903131-67-9 molecular structure
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[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine

ChemBase ID: 271203
Molecular Formular: C7H12N2S
Molecular Mass: 156.24858
Monoisotopic Mass: 156.07211939
SMILES and InChIs

SMILES:
n1c(scc1CN)C(C)C
Canonical SMILES:
NCc1csc(n1)C(C)C
InChI:
InChI=1S/C7H12N2S/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3,8H2,1-2H3
InChIKey:
QSQQYISWPMYXSF-UHFFFAOYSA-N

Cite this record

CBID:271203 http://www.chembase.cn/molecule-271203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine
IUPAC Traditional name
(2-isopropyl-1,3-thiazol-4-yl)methanamine
Synonyms
[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine
1-(2-isopropyl-1,3-thiazol-4-yl)methanamine
CAS Number
903131-67-9
MDL Number
MFCD09025739
PubChem SID
164327113
PubChem CID
16427107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16427107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3790581  LogD (pH = 7.4) 0.27942643 
Log P 1.2058657  Molar Refractivity 42.8597 cm3
Polarizability 16.909742 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.865 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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