1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride

C12H19ClN4OS — CID 88518629

IUPAC1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride
SMILESCN1C=C[NH+](C)C1CC(=O)CSc1nccn1C.[Cl-]
InChIInChI=1S/C12H18N4OS.ClH/c1-14-6-7-15(2)11(14)8-10(17)9-18-12-13-4-5-16(12)3;/h4-7,11H,8-9H2,1-3H3;1H
InChIKeyARWHADMJGZPJKW-UHFFFAOYSA-N
MW302.83 g/mol
LogP-3.27
Rot. Bonds5

About 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride

1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride (PubChem CID 88518629) has the molecular formula C12H19ClN4OS and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride.

Molecular Properties

Compound Name1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride
PubChem CID88518629
Molecular FormulaC12H19ClN4OS
Molecular Weight302.83 g/mol
Exact Mass302.10
IUPAC Name1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride
SMILESCN1C=C[NH+](C)C1CC(=O)CSc1nccn1C.[Cl-]
InChIInChI=1S/C12H18N4OS.ClH/c1-14-6-7-15(2)11(14)8-10(17)9-18-12-13-4-5-16(12)3;/h4-7,11H,8-9H2,1-3H3;1H
InChIKeyARWHADMJGZPJKW-UHFFFAOYSA-N
XLogP-3.27
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride?
The IUPAC name of 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride (CID 88518629) is 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride.
What is the SMILES notation for 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride?
The canonical SMILES for 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride is CN1C=C[NH+](C)C1CC(=O)CSc1nccn1C.[Cl-].
What is the InChIKey of 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride?
The InChIKey is ARWHADMJGZPJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS.ClH/c1-14-6-7-15(2)11(14)8-10(17)9-18-12-13-4-5-16(12)3;/h4-7,11H,8-9H2,1-3H3;1H.
What are the key properties of 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride?
1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride has a molecular weight of 302.83 g/mol, XLogP of -3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride is sourced from PubChem (CID 88518629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).