(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate

C14H16N4O3S — CID 134125218

IUPAC(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1c(C(C)=O)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C14H16N4O3S/c1-9(19)13-12(8-22-14(15-2)16-3)17(20)10-6-4-5-7-11(10)18(13)21/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyUKWXTJLIRKJIOF-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.54
Rot. Bonds3

About (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate

(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 134125218) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID134125218
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1c(C(C)=O)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C14H16N4O3S/c1-9(19)13-12(8-22-14(15-2)16-3)17(20)10-6-4-5-7-11(10)18(13)21/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyUKWXTJLIRKJIOF-UHFFFAOYSA-N
XLogP1.54
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135441056
N-[2-[2-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-oxoethyl]sulfanylethyl]acetamide
CID 127043094
2-(2-Aminoethylsulfanyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
CID 127044617
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135461566
N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135498952
[1-Oxido-4-oxo-3-(propylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate;hydrochloride
CID 211866
[1-Oxido-4-oxo-3-(propylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate
CID 211867
[3-(Methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl carbamimidothioate;hydrochloride
CID 211868
[3-(Methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl carbamimidothioate
CID 211869
[1-Oxido-4-oxo-3-(propan-2-ylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate;hydrochloride
CID 211870
[1-Oxido-4-oxo-3-(propan-2-ylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate
CID 211871
2-{[2-(Ethylsulfanyl)ethyl]carbamoyl}-3-methyl-1-oxoquinoxalin-1-ium-4(1H)-olate
CID 13187037

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate (CID 134125218) is (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1c(C(C)=O)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is UKWXTJLIRKJIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(19)13-12(8-22-14(15-2)16-3)17(20)10-6-4-5-7-11(10)18(13)21/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate?
(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 320.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 134125218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).