S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate

C16H15N5O4S — CID 21422133

IUPACS-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate
SMILESCNC(=O)c1c(CSC(=O)c2nccn2C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C16H15N5O4S/c1-17-15(22)13-12(9-26-16(23)14-18-7-8-19(14)2)20(24)10-5-3-4-6-11(10)21(13)25/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyIIGVBJBBZIWCEP-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.07
Rot. Bonds4

About S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate

S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate (PubChem CID 21422133) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate.

Molecular Properties

Compound NameS-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate
PubChem CID21422133
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC NameS-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate
SMILESCNC(=O)c1c(CSC(=O)c2nccn2C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C16H15N5O4S/c1-17-15(22)13-12(9-26-16(23)14-18-7-8-19(14)2)20(24)10-5-3-4-6-11(10)21(13)25/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyIIGVBJBBZIWCEP-UHFFFAOYSA-N
XLogP1.07
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate?
The IUPAC name of S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate (CID 21422133) is S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate.
What is the SMILES notation for S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate?
The canonical SMILES for S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate is CNC(=O)c1c(CSC(=O)c2nccn2C)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate?
The InChIKey is IIGVBJBBZIWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-17-15(22)13-12(9-26-16(23)14-18-7-8-19(14)2)20(24)10-5-3-4-6-11(10)21(13)25/h3-8H,9H2,1-2H3,(H,17,22).
What are the key properties of S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate?
S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate has a molecular weight of 373.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate is sourced from PubChem (CID 21422133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).