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100599-91-5 molecular structure
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1-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride

ChemBase ID: 80856
Molecular Formular: C5H9ClN4S
Molecular Mass: 192.66976
Monoisotopic Mass: 192.02364499
SMILES and InChIs

SMILES:
n1c(NC(=N)N)scc1C.Cl
Canonical SMILES:
Cc1csc(n1)NC(=N)N.Cl
InChI:
InChI=1S/C5H8N4S.ClH/c1-3-2-10-5(8-3)9-4(6)7;/h2H,1H3,(H4,6,7,8,9);1H
InChIKey:
AYUMBOOFVFTIOJ-UHFFFAOYSA-N

Cite this record

CBID:80856 http://www.chembase.cn/molecule-80856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride
IUPAC Traditional name
1-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride
Synonyms
N-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride
1-(4-Methyl-1,3-thiazol-2-yl)guanidine hydrochloride
CAS Number
100599-91-5
MDL Number
MFCD00053024
PubChem SID
162067975
PubChem CID
2776665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8637798  LogD (pH = 7.4) -0.57755655 
Log P 0.42165178  Molar Refractivity 51.465 cm3
Polarizability 14.767876 Å3 Polar Surface Area 74.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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