6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine

C9H14N4O2S — CID 117105280

IUPAC6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine
SMILESNc1cc(CC2CCS(=O)(=O)C2)nnc1N
InChIInChI=1S/C9H14N4O2S/c10-8-4-7(12-13-9(8)11)3-6-1-2-16(14,15)5-6/h4,6H,1-3,5H2,(H2,10,12)(H2,11,13)
InChIKeyRUSBXYPBHSYQNX-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.38
Rot. Bonds2

About 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine

6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine (PubChem CID 117105280) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine
PubChem CID117105280
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine
SMILESNc1cc(CC2CCS(=O)(=O)C2)nnc1N
InChIInChI=1S/C9H14N4O2S/c10-8-4-7(12-13-9(8)11)3-6-1-2-16(14,15)5-6/h4,6H,1-3,5H2,(H2,10,12)(H2,11,13)
InChIKeyRUSBXYPBHSYQNX-UHFFFAOYSA-N
XLogP-0.38
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine (CID 117105280) is 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine is Nc1cc(CC2CCS(=O)(=O)C2)nnc1N.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine?
The InChIKey is RUSBXYPBHSYQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c10-8-4-7(12-13-9(8)11)3-6-1-2-16(14,15)5-6/h4,6H,1-3,5H2,(H2,10,12)(H2,11,13).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine?
6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine has a molecular weight of 242.30 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)methyl]pyridazine-3,4-diamine is sourced from PubChem (CID 117105280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).