2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium

C11H16N2S2+2 — CID 21043328

IUPAC2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium
SMILESCc1scc[n+]1CCC[n+]1ccsc1C
InChIInChI=1S/C11H16N2S2/c1-10-12(6-8-14-10)4-3-5-13-7-9-15-11(13)2/h6-9H,3-5H2,1-2H3/q+2
InChIKeyJKDRIZSWVAUWRC-UHFFFAOYSA-N
MW240.40 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium

2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium (PubChem CID 21043328) has the molecular formula C11H16N2S2+2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium
PubChem CID21043328
Molecular FormulaC11H16N2S2+2
Molecular Weight240.40 g/mol
Exact Mass240.07
IUPAC Name2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium
SMILESCc1scc[n+]1CCC[n+]1ccsc1C
InChIInChI=1S/C11H16N2S2/c1-10-12(6-8-14-10)4-3-5-13-7-9-15-11(13)2/h6-9H,3-5H2,1-2H3/q+2
InChIKeyJKDRIZSWVAUWRC-UHFFFAOYSA-N
XLogP2.09
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2-methyl-1,3-thiazol-3-ium
CID 151852754
3-heptyl-2-methyl-1,3-thiazol-3-ium
CID 87997438
3-(cyclobutylmethyl)-2-methyl-1,3-thiazol-3-ium
CID 69320804
2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
CID 22220741
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
CID 21021978
2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
CID 91351571
1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
CID 19924438
5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium
CID 11192265
(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 172806398
1-butyl-2-methylpyridin-1-ium
CID 13240378
2-[3-[12-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
CID 11479574

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium?
The IUPAC name of 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium (CID 21043328) is 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium?
The canonical SMILES for 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium is Cc1scc[n+]1CCC[n+]1ccsc1C.
What is the InChIKey of 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium?
The InChIKey is JKDRIZSWVAUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-10-12(6-8-14-10)4-3-5-13-7-9-15-11(13)2/h6-9H,3-5H2,1-2H3/q+2.
What are the key properties of 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium?
2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium has a molecular weight of 240.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 21043328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).