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

C13H21N3OS — CID 61097071

IUPAC5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OC(C)CC(C)C)c(C(N)=S)c1C
InChIInChI=1S/C13H21N3OS/c1-7(2)6-8(3)17-13-11(12(14)18)9(4)10(5)15-16-13/h7-8H,6H2,1-5H3,(H2,14,18)
InChIKeyTYKFFTSWHVSVBO-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.54
Rot. Bonds5

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

5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide (PubChem CID 61097071) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide
PubChem CID61097071
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OC(C)CC(C)C)c(C(N)=S)c1C
InChIInChI=1S/C13H21N3OS/c1-7(2)6-8(3)17-13-11(12(14)18)9(4)10(5)15-16-13/h7-8H,6H2,1-5H3,(H2,14,18)
InChIKeyTYKFFTSWHVSVBO-UHFFFAOYSA-N
XLogP2.54
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide (CID 61097071) is 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide is Cc1nnc(OC(C)CC(C)C)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide?
The InChIKey is TYKFFTSWHVSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-7(2)6-8(3)17-13-11(12(14)18)9(4)10(5)15-16-13/h7-8H,6H2,1-5H3,(H2,14,18).
What are the key properties of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 61097071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).