1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

C16H19N3O2S — CID 32964768

IUPAC1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C16H19N3O2S/c1-12-3-5-13(6-4-12)11-22-10-9-17-16(21)14-7-8-15(20)19(2)18-14/h3-8H,9-11H2,1-2H3,(H,17,21)
InChIKeyFGOUHLFEPWFUBE-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.75
Rot. Bonds6

About 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 32964768) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID32964768
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C16H19N3O2S/c1-12-3-5-13(6-4-12)11-22-10-9-17-16(21)14-7-8-15(20)19(2)18-14/h3-8H,9-11H2,1-2H3,(H,17,21)
InChIKeyFGOUHLFEPWFUBE-UHFFFAOYSA-N
XLogP1.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (CID 32964768) is 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is Cc1ccc(CSCCNC(=O)c2ccc(=O)n(C)n2)cc1.
What is the InChIKey of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is FGOUHLFEPWFUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12-3-5-13(6-4-12)11-22-10-9-17-16(21)14-7-8-15(20)19(2)18-14/h3-8H,9-11H2,1-2H3,(H,17,21).
What are the key properties of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 32964768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).