5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide

C16H20N4S — CID 63520115

IUPAC5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide
SMILESCCCc1ccc(Nc2nnc(C)c(C)c2C(N)=S)cc1
InChIInChI=1S/C16H20N4S/c1-4-5-12-6-8-13(9-7-12)18-16-14(15(17)21)10(2)11(3)19-20-16/h6-9H,4-5H2,1-3H3,(H2,17,21)(H,18,20)
InChIKeyLUKMPKIBJCPUOF-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.42
Rot. Bonds5

About 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide

5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide (PubChem CID 63520115) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide
PubChem CID63520115
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide
SMILESCCCc1ccc(Nc2nnc(C)c(C)c2C(N)=S)cc1
InChIInChI=1S/C16H20N4S/c1-4-5-12-6-8-13(9-7-12)18-16-14(15(17)21)10(2)11(3)19-20-16/h6-9H,4-5H2,1-3H3,(H2,17,21)(H,18,20)
InChIKeyLUKMPKIBJCPUOF-UHFFFAOYSA-N
XLogP3.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.42
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

6-hydrazinyl-5-methyl-N-(4-propylphenyl)pyrimidin-4-amine
CID 80894168
2-ethyl-6-hydrazinyl-5-methyl-N-(4-propylphenyl)pyrimidin-4-amine
CID 80994993
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61097438
5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide
CID 63518380
5-methyl-2-propan-2-yl-4-N-(4-propylphenyl)pyrimidine-4,6-diamine
CID 80986116
3,6-dichloro-N-(4-propylphenyl)-1,2,4-triazin-5-amine
CID 81035328
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299
5-amino-2-(4-propylanilino)benzamide
CID 61305335
3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide
CID 106277533
3-(4-propylphenyl)propanethioamide
CID 83921535
5,6-dimethyl-3-(4-propylphenoxy)pyridazine-4-carboxylic acid
CID 62701914
5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
CID 104761787

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide (CID 63520115) is 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide is CCCc1ccc(Nc2nnc(C)c(C)c2C(N)=S)cc1.
What is the InChIKey of 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide?
The InChIKey is LUKMPKIBJCPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-4-5-12-6-8-13(9-7-12)18-16-14(15(17)21)10(2)11(3)19-20-16/h6-9H,4-5H2,1-3H3,(H2,17,21)(H,18,20).
What are the key properties of 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-propylanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 63520115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).