6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate

C12H15N3O4S2 — CID 70635602

IUPAC6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate
SMILESCCSc1cc(N)cn[n+]1-c1ccccc1.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C12H13N3S.H2O4S/c1-2-16-12-8-10(13)9-14-15(12)11-6-4-3-5-7-11;1-5(2,3)4/h3-9,13H,2H2,1H3;(H2,1,2,3,4)
InChIKeyUMGOYCGOPNDDGO-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.83
Rot. Bonds3

About 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate

6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate (PubChem CID 70635602) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate.

Molecular Properties

Compound Name6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate
PubChem CID70635602
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate
SMILESCCSc1cc(N)cn[n+]1-c1ccccc1.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C12H13N3S.H2O4S/c1-2-16-12-8-10(13)9-14-15(12)11-6-4-3-5-7-11;1-5(2,3)4/h3-9,13H,2H2,1H3;(H2,1,2,3,4)
InChIKeyUMGOYCGOPNDDGO-UHFFFAOYSA-N
XLogP0.83
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate?
The IUPAC name of 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate (CID 70635602) is 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate.
What is the SMILES notation for 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate?
The canonical SMILES for 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate is CCSc1cc(N)cn[n+]1-c1ccccc1.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate?
The InChIKey is UMGOYCGOPNDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.H2O4S/c1-2-16-12-8-10(13)9-14-15(12)11-6-4-3-5-7-11;1-5(2,3)4/h3-9,13H,2H2,1H3;(H2,1,2,3,4).
What are the key properties of 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate?
6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate has a molecular weight of 329.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1-phenylpyridazin-1-ium-4-amine;hydron;sulfate is sourced from PubChem (CID 70635602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).