3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C13H18N4O2S — CID 75432971

IUPAC3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC2CCS(=O)(=O)CC2)c(C#N)c1C
InChIInChI=1S/C13H18N4O2S/c1-9-10(2)16-17-13(12(9)7-14)15-8-11-3-5-20(18,19)6-4-11/h11H,3-6,8H2,1-2H3,(H,15,17)
InChIKeyYKMRXYZKANDGBF-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.20
Rot. Bonds3

About 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 75432971) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID75432971
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCC2CCS(=O)(=O)CC2)c(C#N)c1C
InChIInChI=1S/C13H18N4O2S/c1-9-10(2)16-17-13(12(9)7-14)15-8-11-3-5-20(18,19)6-4-11/h11H,3-6,8H2,1-2H3,(H,15,17)
InChIKeyYKMRXYZKANDGBF-UHFFFAOYSA-N
XLogP1.20
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 75432971) is 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCC2CCS(=O)(=O)CC2)c(C#N)c1C.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is YKMRXYZKANDGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-10(2)16-17-13(12(9)7-14)15-8-11-3-5-20(18,19)6-4-11/h11H,3-6,8H2,1-2H3,(H,15,17).
What are the key properties of 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 75432971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).