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136604-78-9 molecular structure
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4-(3-aminopropyl)-1,3-thiazol-2-amine

ChemBase ID: 25022
Molecular Formular: C6H11N3S
Molecular Mass: 157.23664
Monoisotopic Mass: 157.06736837
SMILES and InChIs

SMILES:
n1c(scc1CCCN)N
Canonical SMILES:
NCCCc1csc(n1)N
InChI:
InChI=1S/C6H11N3S/c7-3-1-2-5-4-10-6(8)9-5/h4H,1-3,7H2,(H2,8,9)
InChIKey:
IOXZFXWMILDPTH-UHFFFAOYSA-N

Cite this record

CBID:25022 http://www.chembase.cn/molecule-25022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-aminopropyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(3-aminopropyl)-1,3-thiazol-2-amine
Synonyms
4-(3-Aminopropyl)-1,3-thiazol-2-amine
CAS Number
136604-78-9
MDL Number
MFCD08059800
PubChem SID
160988329
PubChem CID
28063579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28063579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.957567  H Acceptors
H Donor LogD (pH = 5.5) -2.8888013 
LogD (pH = 7.4) -2.2773025  Log P 0.22027692 
Molar Refractivity 42.8457 cm3 Polarizability 16.215948 Å3
Polar Surface Area 64.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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