4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole

C14H19N2S2+ — CID 164942754

IUPAC4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole
SMILESCc1ncsc1CCSCCC[n+]1ccccc1
InChIInChI=1S/C14H19N2S2/c1-13-14(18-12-15-13)6-11-17-10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12H,5-6,9-11H2,1H3/q+1
InChIKeyUHSWRYAVZJZVOE-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.11
Rot. Bonds7

About 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole

4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole (PubChem CID 164942754) has the molecular formula C14H19N2S2+ and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole
PubChem CID164942754
Molecular FormulaC14H19N2S2+
Molecular Weight279.45 g/mol
Exact Mass279.10
IUPAC Name4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole
SMILESCc1ncsc1CCSCCC[n+]1ccccc1
InChIInChI=1S/C14H19N2S2/c1-13-14(18-12-15-13)6-11-17-10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12H,5-6,9-11H2,1H3/q+1
InChIKeyUHSWRYAVZJZVOE-UHFFFAOYSA-N
XLogP3.11
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[2-(2-pyrazol-1-ylethylsulfanyl)ethyl]-1,3-thiazole
CID 154754341
2-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]butanoic acid
CID 62069953
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
CID 126832961
(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 107773421
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 62069952
5-(3-bromopropyl)-4-methyl-1,3-thiazole
CID 71755982
5-(2-iodoethyl)-4-methyl-1,3-thiazole
CID 3031968
2-(4-methyl-1,3-thiazol-5-yl)ethanethiol
CID 18690003
2-(4-methyl-1,3-thiazol-5-yl)ethanamine;dihydrobromide
CID 53398787
5-(2-bromoethyl)-4-methyl-1,3-thiazole;hydrobromide
CID 70095117
4-methyl-5-[2-(2-phenylsulfanylethoxy)ethyl]-1,3-thiazole
CID 79403461
N-benzyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 62069916

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole (CID 164942754) is 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole is Cc1ncsc1CCSCCC[n+]1ccccc1.
What is the InChIKey of 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole?
The InChIKey is UHSWRYAVZJZVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2S2/c1-13-14(18-12-15-13)6-11-17-10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12H,5-6,9-11H2,1H3/q+1.
What are the key properties of 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole?
4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole has a molecular weight of 279.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 164942754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).