[(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea

C13H15N5O3S — CID 135476760

IUPAC[(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea
SMILESCOc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-]
InChIInChI=1S/C13H15N5O3S/c1-7(15-16-13(14)22)12-8(2)17(19)10-5-4-9(21-3)6-11(10)18(12)20/h4-6H,1-3H3,(H3,14,16,22)/b15-7+
InChIKeyQRXWALSILNDHMU-VIZOYTHASA-N
MW321.36 g/mol
LogP-0.02
Rot. Bonds3

About [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea

[(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea (PubChem CID 135476760) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea
PubChem CID135476760
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name[(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea
SMILESCOc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-]
InChIInChI=1S/C13H15N5O3S/c1-7(15-16-13(14)22)12-8(2)17(19)10-5-4-9(21-3)6-11(10)18(12)20/h4-6H,1-3H3,(H3,14,16,22)/b15-7+
InChIKeyQRXWALSILNDHMU-VIZOYTHASA-N
XLogP-0.02
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyphenazine
CID 235279
Phenazine, 2-methoxy-, 10-oxide
CID 137753
7-Methoxy-1,2,3,4-tetrahydrophenazine
CID 2812779
6-Methoxy-2,3-dimethylquinoxaline
CID 81137
1,2,4-Benzotriazin-3-amine, 6(or 7)-methoxy-, 1,4-dioxide
CID 135533208
[(6-Methoxy-8-nitroquinolin-2-yl)methylideneamino]thiourea
CID 3390537
7-Methoxy-5,10-dioxidophenazine-5,10-diium-2-amine
CID 135409939
3-Amino-7-methoxyquinoxaline-2-carbonitrile 1,4-dioxide
CID 135411170
7-Methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135789820
2,3-Bis(iodomethyl)-6-methoxyquinoxaline
CID 286257
3-Amino-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135469324
7-Methoxy-5,10-dioxidophenazine-5,10-diium-2-ol
CID 136132219

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea (CID 135476760) is [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea is COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-].
What is the InChIKey of [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea?
The InChIKey is QRXWALSILNDHMU-VIZOYTHASA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-7(15-16-13(14)22)12-8(2)17(19)10-5-4-9(21-3)6-11(10)18(12)20/h4-6H,1-3H3,(H3,14,16,22)/b15-7+.
What are the key properties of [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea?
[(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea has a molecular weight of 321.36 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135476760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).