5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile

C12H16N4OS — CID 104576580

IUPAC5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile
SMILESCc1nnc(NC2CCS(=O)CC2)c(C#N)c1C
InChIInChI=1S/C12H16N4OS/c1-8-9(2)15-16-12(11(8)7-13)14-10-3-5-18(17)6-4-10/h10H,3-6H2,1-2H3,(H,14,16)
InChIKeyGCEKVDXDEPJCCG-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.29
Rot. Bonds2

About 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile

5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile (PubChem CID 104576580) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile
PubChem CID104576580
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile
SMILESCc1nnc(NC2CCS(=O)CC2)c(C#N)c1C
InChIInChI=1S/C12H16N4OS/c1-8-9(2)15-16-12(11(8)7-13)14-10-3-5-18(17)6-4-10/h10H,3-6H2,1-2H3,(H,14,16)
InChIKeyGCEKVDXDEPJCCG-UHFFFAOYSA-N
XLogP1.29
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile (CID 104576580) is 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile is Cc1nnc(NC2CCS(=O)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile?
The InChIKey is GCEKVDXDEPJCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8-9(2)15-16-12(11(8)7-13)14-10-3-5-18(17)6-4-10/h10H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(1-oxothian-4-yl)amino]pyridazine-4-carbonitrile is sourced from PubChem (CID 104576580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).