5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide

C14H22N4OS — CID 80512337

IUPAC5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCC2CCCO2)c(C(N)=S)c1CC
InChIInChI=1S/C14H22N4OS/c1-3-10-11(4-2)17-18-14(12(10)13(15)20)16-8-9-6-5-7-19-9/h9H,3-8H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyFUSOITSPVMTSEF-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.83
Rot. Bonds6

About 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide

5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide (PubChem CID 80512337) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
PubChem CID80512337
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCC2CCCO2)c(C(N)=S)c1CC
InChIInChI=1S/C14H22N4OS/c1-3-10-11(4-2)17-18-14(12(10)13(15)20)16-8-9-6-5-7-19-9/h9H,3-8H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyFUSOITSPVMTSEF-UHFFFAOYSA-N
XLogP1.83
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(oxan-2-ylmethylamino)pyridazine-4-carboxylic acid
CID 80517737
5-ethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80772495
2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
CID 81061188
5-ethyl-6-hydrazinyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 80902329
5,6-diethyl-3-(oxolan-2-ylmethoxy)pyridazine-4-carboximidamide
CID 80514008
3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide
CID 80511539
5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide
CID 80510877
[5,6-diethyl-3-(oxolan-2-ylmethylsulfanyl)pyridazin-4-yl]methanamine
CID 106495006
3,6-dichloro-N-(oxolan-2-ylmethyl)-1,2,4-triazin-5-amine
CID 81037138
6-chloro-2-ethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 82459193
3-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62254757
5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methylamino]pyridazine-4-carbonitrile
CID 31535231

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide (CID 80512337) is 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide is CCc1nnc(NCC2CCCO2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide?
The InChIKey is FUSOITSPVMTSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-3-10-11(4-2)17-18-14(12(10)13(15)20)16-8-9-6-5-7-19-9/h9H,3-8H2,1-2H3,(H2,15,20)(H,16,18).
What are the key properties of 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide has a molecular weight of 294.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).