5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide

C9H15N5O2S2 — CID 61098258

IUPAC5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCS(N)(=O)=O)c(C(N)=S)c1C
InChIInChI=1S/C9H15N5O2S2/c1-5-6(2)13-14-9(7(5)8(10)17)12-3-4-18(11,15)16/h3-4H2,1-2H3,(H2,10,17)(H,12,14)(H2,11,15,16)
InChIKeyAXBAIRFWMZOKEP-UHFFFAOYSA-N
MW289.39 g/mol
LogP-0.57
Rot. Bonds5

About 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide

5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide (PubChem CID 61098258) has the molecular formula C9H15N5O2S2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
PubChem CID61098258
Molecular FormulaC9H15N5O2S2
Molecular Weight289.39 g/mol
Exact Mass289.07
IUPAC Name5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCS(N)(=O)=O)c(C(N)=S)c1C
InChIInChI=1S/C9H15N5O2S2/c1-5-6(2)13-14-9(7(5)8(10)17)12-3-4-18(11,15)16/h3-4H2,1-2H3,(H2,10,17)(H,12,14)(H2,11,15,16)
InChIKeyAXBAIRFWMZOKEP-UHFFFAOYSA-N
XLogP-0.57
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide (CID 61098258) is 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide is Cc1nnc(NCCS(N)(=O)=O)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide?
The InChIKey is AXBAIRFWMZOKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S2/c1-5-6(2)13-14-9(7(5)8(10)17)12-3-4-18(11,15)16/h3-4H2,1-2H3,(H2,10,17)(H,12,14)(H2,11,15,16).
What are the key properties of 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide has a molecular weight of 289.39 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 61098258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).