5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide

C16H28N4S — CID 80511616

IUPAC5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NC(C)CCC(C)C)c(C(N)=S)c1CC
InChIInChI=1S/C16H28N4S/c1-6-12-13(7-2)19-20-16(14(12)15(17)21)18-11(5)9-8-10(3)4/h10-11H,6-9H2,1-5H3,(H2,17,21)(H,18,20)
InChIKeyKZUIMOOSRSBRTK-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.47
Rot. Bonds8

About 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide

5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide (PubChem CID 80511616) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide
PubChem CID80511616
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCc1nnc(NC(C)CCC(C)C)c(C(N)=S)c1CC
InChIInChI=1S/C16H28N4S/c1-6-12-13(7-2)19-20-16(14(12)15(17)21)18-11(5)9-8-10(3)4/h10-11H,6-9H2,1-5H3,(H2,17,21)(H,18,20)
InChIKeyKZUIMOOSRSBRTK-UHFFFAOYSA-N
XLogP3.47
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 36721664
5,6-Diethyl-3-[4-(4-methylpiperazin-1-yl)butylamino]pyridazine-4-carbonitrile
CID 75379455
5,6-Dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]pyridazine-4-carbonitrile
CID 45833898
4-(aminomethyl)-5,6-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006492
4-(aminomethyl)-5,6-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006781
4-(aminomethyl)-N-ethyl-5,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55006874
4-(aminomethyl)-N-cyclopropyl-5,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55007067
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 55008801
3-[Ethyl(2,2,2-trifluoroethyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 55011532
3-[(2-Fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61095868
3-[2-(2-Fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61096457
3-[2-(4-Fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61096847

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide (CID 80511616) is 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide is CCc1nnc(NC(C)CCC(C)C)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide?
The InChIKey is KZUIMOOSRSBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-6-12-13(7-2)19-20-16(14(12)15(17)21)18-11(5)9-8-10(3)4/h10-11H,6-9H2,1-5H3,(H2,17,21)(H,18,20).
What are the key properties of 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide has a molecular weight of 308.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(5-methylhexan-2-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).