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

C12H20N4OS — CID 104761787

IUPAC5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCOC(C)C)c(C(N)=S)c1C
InChIInChI=1S/C12H20N4OS/c1-7(2)17-6-5-14-12-10(11(13)18)8(3)9(4)15-16-12/h7H,5-6H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyGJPIEGCLWVGZMI-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.56
Rot. Bonds6

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

5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide (PubChem CID 104761787) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
PubChem CID104761787
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCCOC(C)C)c(C(N)=S)c1C
InChIInChI=1S/C12H20N4OS/c1-7(2)17-6-5-14-12-10(11(13)18)8(3)9(4)15-16-12/h7H,5-6H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyGJPIEGCLWVGZMI-UHFFFAOYSA-N
XLogP1.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propan-2-yloxyethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide (CID 104761787) is 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide is Cc1nnc(NCCOC(C)C)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide?
The InChIKey is GJPIEGCLWVGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-7(2)17-6-5-14-12-10(11(13)18)8(3)9(4)15-16-12/h7H,5-6H2,1-4H3,(H2,13,18)(H,14,16).
What are the key properties of 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide has a molecular weight of 268.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 104761787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).