1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one

C12H17N4OS2+ — CID 19831257

IUPAC1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one
SMILESCn1ccnc1SCC(=O)CSc1n(C)cc[n+]1C
InChIInChI=1S/C12H17N4OS2/c1-14-5-4-13-11(14)18-8-10(17)9-19-12-15(2)6-7-16(12)3/h4-7H,8-9H2,1-3H3/q+1
InChIKeyVZJFTIZTPSEEFF-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.04
Rot. Bonds6

About 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one

1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one (PubChem CID 19831257) has the molecular formula C12H17N4OS2+ and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one
PubChem CID19831257
Molecular FormulaC12H17N4OS2+
Molecular Weight297.43 g/mol
Exact Mass297.08
IUPAC Name1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one
SMILESCn1ccnc1SCC(=O)CSc1n(C)cc[n+]1C
InChIInChI=1S/C12H17N4OS2/c1-14-5-4-13-11(14)18-8-10(17)9-19-12-15(2)6-7-16(12)3/h4-7H,8-9H2,1-3H3/q+1
InChIKeyVZJFTIZTPSEEFF-UHFFFAOYSA-N
XLogP1.04
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
CID 15165872
1-(1,3-dimethyl-2H-imidazol-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one;hydrochloride
CID 173374532
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 724945
1-(2-fluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one
CID 43802153
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
1-(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one chloride
CID 88518629
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
1-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 115648629
N-(dicyclopropylmethyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 30605276
4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
CID 76940660

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one (CID 19831257) is 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one is Cn1ccnc1SCC(=O)CSc1n(C)cc[n+]1C.
What is the InChIKey of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one?
The InChIKey is VZJFTIZTPSEEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4OS2/c1-14-5-4-13-11(14)18-8-10(17)9-19-12-15(2)6-7-16(12)3/h4-7H,8-9H2,1-3H3/q+1.
What are the key properties of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one?
1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one has a molecular weight of 297.43 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-methylimidazol-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 19831257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).