5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide

C15H24N4OS — CID 80511437

IUPAC5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(N2CCCOC(C)C2)c(C(N)=S)c1CC
InChIInChI=1S/C15H24N4OS/c1-4-11-12(5-2)17-18-15(13(11)14(16)21)19-7-6-8-20-10(3)9-19/h10H,4-9H2,1-3H3,(H2,16,21)
InChIKeyIGHOEMOLLVABQZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.85
Rot. Bonds4

About 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide

5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide (PubChem CID 80511437) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide
PubChem CID80511437
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide
SMILESCCc1nnc(N2CCCOC(C)C2)c(C(N)=S)c1CC
InChIInChI=1S/C15H24N4OS/c1-4-11-12(5-2)17-18-15(13(11)14(16)21)19-7-6-8-20-10(3)9-19/h10H,4-9H2,1-3H3,(H2,16,21)
InChIKeyIGHOEMOLLVABQZ-UHFFFAOYSA-N
XLogP1.85
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-5,6-diethylpyridazine-4-carboxylic acid
CID 80517960
5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80512275
5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide
CID 80511116
N,5-diethyl-6-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine
CID 80823670
5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80512337
[5,6-diethyl-3-(2-ethylmorpholin-4-yl)pyridazin-4-yl]methanamine
CID 80507595
[6-methyl-2-(2-methyl-1,4-oxazepan-4-yl)-3-pyridinyl]methanamine
CID 55152369
5,6-diethyl-3-morpholin-4-ylpyridazine-4-carboxylic acid
CID 80517750
5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide
CID 80511661
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
2,3-difluoro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 107934932
5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide
CID 80511813

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide (CID 80511437) is 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide is CCc1nnc(N2CCCOC(C)C2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide?
The InChIKey is IGHOEMOLLVABQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-4-11-12(5-2)17-18-15(13(11)14(16)21)19-7-6-8-20-10(3)9-19/h10H,4-9H2,1-3H3,(H2,16,21).
What are the key properties of 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide?
5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2-methyl-1,4-oxazepan-4-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).