3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium

C5H11N2S+ — CID 12504485

IUPAC3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCSC1=[N+](C)CCN1
InChIInChI=1S/C5H10N2S/c1-7-4-3-6-5(7)8-2/h3-4H2,1-2H3/p+1
InChIKeyPTFFWCHVBDAOMF-UHFFFAOYSA-O
MW131.22 g/mol
LogP-0.05
Rot. Bonds

About 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium

3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 12504485) has the molecular formula C5H11N2S+ and a molecular weight of 131.22 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID12504485
Molecular FormulaC5H11N2S+
Molecular Weight131.22 g/mol
Exact Mass131.06
IUPAC Name3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCSC1=[N+](C)CCN1
InChIInChI=1S/C5H10N2S/c1-7-4-3-6-5(7)8-2/h3-4H2,1-2H3/p+1
InChIKeyPTFFWCHVBDAOMF-UHFFFAOYSA-O
XLogP-0.05
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylthio-2-imidazoline hydroiodide
CID 88369
1H-Imidazole, 4,5-dihydro-2-(methylthio)-, hydriodide (1:1)
CID 12221228
Ethanamine, 2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N,N-dimethyl-, dihydrochloride
CID 27736
N-Ethyl-1,3-thiazolidin-2-imine
CID 202955
2-(Ethylthio)-4,5-dihydro-1H-imidazole
CID 81756
1-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazole
CID 10396874
1,2-Ethanediamine, N-(4,5-dihydro-2-thiazolyl)-, monohydrobromide
CID 216948
2-Ethylthio-2-imidazoline hydroiodide
CID 24201677
1,3-Diethyl-2-methylthioisourea
CID 2775148
2-(Methylthio)-4,5-dihydro-1h-imidazolium iodide
CID 68703858
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanamine
CID 20915
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylethanamine
CID 21735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium (CID 12504485) is 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium is CSC1=[N+](C)CCN1.
What is the InChIKey of 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is PTFFWCHVBDAOMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2S/c1-7-4-3-6-5(7)8-2/h3-4H2,1-2H3/p+1.
What are the key properties of 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium?
3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 131.22 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 12504485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).