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

C15H24N4S2 — CID 80595351

IUPAC5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCC2CCCCS2)c(C(N)=S)c1CC
InChIInChI=1S/C15H24N4S2/c1-3-11-12(4-2)18-19-15(13(11)14(16)20)17-9-10-7-5-6-8-21-10/h10H,3-9H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyXTSPXFDXXPTSNN-UHFFFAOYSA-N
MW324.52 g/mol
LogP2.93
Rot. Bonds6

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

5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide (PubChem CID 80595351) has the molecular formula C15H24N4S2 and a molecular weight of 324.52 g/mol. Its IUPAC name is 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
PubChem CID80595351
Molecular FormulaC15H24N4S2
Molecular Weight324.52 g/mol
Exact Mass324.14
IUPAC Name5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NCC2CCCCS2)c(C(N)=S)c1CC
InChIInChI=1S/C15H24N4S2/c1-3-11-12(4-2)18-19-15(13(11)14(16)20)17-9-10-7-5-6-8-21-10/h10H,3-9H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyXTSPXFDXXPTSNN-UHFFFAOYSA-N
XLogP2.93
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 52.93
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-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80512337
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80600314
3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide
CID 80511539
2-chloro-6-(thian-2-ylmethylamino)benzenecarbothioamide
CID 80601293
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
CID 80585623
3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide
CID 80511741
2-ethyl-5-methyl-4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80991755
5,6-diethyl-3-[2-(2-methoxyethoxy)ethylamino]pyridazine-4-carbothioamide
CID 80511343
5,6-diethyl-3-(oxan-2-ylmethylamino)pyridazine-4-carboxylic acid
CID 80517737
6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
CID 80599910
5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide
CID 80510877
2-(thian-2-ylmethylamino)pyridine-4-carbothioamide
CID 80599805

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide (CID 80595351) is 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide is CCc1nnc(NCC2CCCCS2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide?
The InChIKey is XTSPXFDXXPTSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S2/c1-3-11-12(4-2)18-19-15(13(11)14(16)20)17-9-10-7-5-6-8-21-10/h10H,3-9H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide has a molecular weight of 324.52 g/mol, XLogP of 2.93, 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-(thian-2-ylmethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80595351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).