2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride

C8H14Cl2N2O2S — CID 50988314

IUPAC2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride
SMILESCc1nc(CCCN)sc1C(=O)O.Cl.Cl
InChIInChI=1S/C8H12N2O2S.2ClH/c1-5-7(8(11)12)13-6(10-5)3-2-4-9;;/h2-4,9H2,1H3,(H,11,12);2*1H
InChIKeyNKKDJWHFHAIZTJ-UHFFFAOYSA-N
MW273.19 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride

2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride (PubChem CID 50988314) has the molecular formula C8H14Cl2N2O2S and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride
PubChem CID50988314
Molecular FormulaC8H14Cl2N2O2S
Molecular Weight273.19 g/mol
Exact Mass272.02
IUPAC Name2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride
SMILESCc1nc(CCCN)sc1C(=O)O.Cl.Cl
InChIInChI=1S/C8H12N2O2S.2ClH/c1-5-7(8(11)12)13-6(10-5)3-2-4-9;;/h2-4,9H2,1H3,(H,11,12);2*1H
InChIKeyNKKDJWHFHAIZTJ-UHFFFAOYSA-N
XLogP1.88
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride?
The IUPAC name of 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride (CID 50988314) is 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride is Cc1nc(CCCN)sc1C(=O)O.Cl.Cl.
What is the InChIKey of 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride?
The InChIKey is NKKDJWHFHAIZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S.2ClH/c1-5-7(8(11)12)13-6(10-5)3-2-4-9;;/h2-4,9H2,1H3,(H,11,12);2*1H.
What are the key properties of 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride?
2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride has a molecular weight of 273.19 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 50988314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).