1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine

C9H14N6O2S — CID 136603859

IUPAC1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine
SMILESNC1=[N+]([O-])C(N)C(N)=[N+]([O-])C1NCc1cccs1
InChIInChI=1S/C9H14N6O2S/c10-6-7(11)15(17)9(8(12)14(6)16)13-4-5-2-1-3-18-5/h1-3,6,9,13H,4,10-12H2
InChIKeyFYQAJNYAXZKASC-UHFFFAOYSA-N
MW270.32 g/mol
LogP-1.80
Rot. Bonds3

About 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine

1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine (PubChem CID 136603859) has the molecular formula C9H14N6O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine.

Molecular Properties

Compound Name1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine
PubChem CID136603859
Molecular FormulaC9H14N6O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine
SMILESNC1=[N+]([O-])C(N)C(N)=[N+]([O-])C1NCc1cccs1
InChIInChI=1S/C9H14N6O2S/c10-6-7(11)15(17)9(8(12)14(6)16)13-4-5-2-1-3-18-5/h1-3,6,9,13H,4,10-12H2
InChIKeyFYQAJNYAXZKASC-UHFFFAOYSA-N
XLogP-1.80
TPSA142.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-2-thiophen-2-yl-1H-pyrimidin-4-amine
CID 136406680
N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide
CID 54009442
N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide
CID 54291285
N'-[2-[[5-(methylaminomethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57020200
N'-[2-[[5-[1-(ethylamino)ethyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57289950
1-hydroxy-6-imino-3-N-(thiophen-2-ylmethyl)pyrazine-2,3,5-triamine
CID 69615881
1-Hydroxy-6-(thiophen-2-ylmethylimino)pyrazine-2,3,5-triamine
CID 69615963
1,4-dihydroxy-3-N-(thiophen-2-ylmethyl)pyrazine-2,3,5,6-tetramine
CID 69616141
1-hydroxy-6-imino-5-N-(thiophen-2-ylmethyl)pyridine-2,4,5-triamine
CID 69616169
1,2-dihydroxy-3-N-(thiophen-2-ylmethyl)pyridazine-3,6-diimine
CID 87916213
N,4,6-trimethyl-N-(thiophen-2-ylmethyl)-1,4-dihydro-1,3,5-triazin-2-amine
CID 124000945
1,4-Dihydroxy-5-imino-6-(thiophen-2-ylmethylimino)pyrazine-2,3-diamine
CID 136385504

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine?
The IUPAC name of 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine (CID 136603859) is 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine.
What is the SMILES notation for 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine?
The canonical SMILES for 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine is NC1=[N+]([O-])C(N)C(N)=[N+]([O-])C1NCc1cccs1.
What is the InChIKey of 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine?
The InChIKey is FYQAJNYAXZKASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2S/c10-6-7(11)15(17)9(8(12)14(6)16)13-4-5-2-1-3-18-5/h1-3,6,9,13H,4,10-12H2.
What are the key properties of 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine?
1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine has a molecular weight of 270.32 g/mol, XLogP of -1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine is sourced from PubChem (CID 136603859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).