4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride

C5H8Cl3NS — CID 133061330

IUPAC4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
SMILESCc1nc(CCl)cs1.Cl.Cl
InChIInChI=1S/C5H6ClNS.2ClH/c1-4-7-5(2-6)3-8-4;;/h3H,2H2,1H3;2*1H
InChIKeyMOLBTNXWVMIQSU-UHFFFAOYSA-N
MW220.55 g/mol
LogP3.03
Rot. Bonds1

About 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride

4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride (PubChem CID 133061330) has the molecular formula C5H8Cl3NS and a molecular weight of 220.55 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
PubChem CID133061330
Molecular FormulaC5H8Cl3NS
Molecular Weight220.55 g/mol
Exact Mass218.94
IUPAC Name4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
SMILESCc1nc(CCl)cs1.Cl.Cl
InChIInChI=1S/C5H6ClNS.2ClH/c1-4-7-5(2-6)3-8-4;;/h3H,2H2,1H3;2*1H
InChIKeyMOLBTNXWVMIQSU-UHFFFAOYSA-N
XLogP3.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine;hydrate;dihydrochloride
CID 74892089
4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole
CID 83141213
1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 104555115
1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 79245829
4-[(4-bromophenyl)methyl]-2-methyl-1,3-thiazole
CID 58762168
[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
CID 58112094
4-(chloromethyl)-N,N-dipropyl-1,3-thiazol-2-amine
CID 43532078
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
4-[(Z)-but-2-enyl]-2-methyl-1,3-thiazole
CID 143071473
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60960976
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride?
The IUPAC name of 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride (CID 133061330) is 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride?
The canonical SMILES for 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride is Cc1nc(CCl)cs1.Cl.Cl.
What is the InChIKey of 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride?
The InChIKey is MOLBTNXWVMIQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNS.2ClH/c1-4-7-5(2-6)3-8-4;;/h3H,2H2,1H3;2*1H.
What are the key properties of 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride?
4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride has a molecular weight of 220.55 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 133061330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).