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

C19H25N3O2S — CID 31439500

IUPAC1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCSCc2ccc(C)cc2)ccc1=O
InChIInChI=1S/C19H25N3O2S/c1-3-4-12-22-18(23)10-9-17(21-22)19(24)20-11-13-25-14-16-7-5-15(2)6-8-16/h5-10H,3-4,11-14H2,1-2H3,(H,20,24)
InChIKeyWIECMXWHMJZMGN-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.02
Rot. Bonds9

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

1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 31439500) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID31439500
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCSCc2ccc(C)cc2)ccc1=O
InChIInChI=1S/C19H25N3O2S/c1-3-4-12-22-18(23)10-9-17(21-22)19(24)20-11-13-25-14-16-7-5-15(2)6-8-16/h5-10H,3-4,11-14H2,1-2H3,(H,20,24)
InChIKeyWIECMXWHMJZMGN-UHFFFAOYSA-N
XLogP3.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.02
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-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (CID 31439500) is 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCCSCc2ccc(C)cc2)ccc1=O.
What is the InChIKey of 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is WIECMXWHMJZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-3-4-12-22-18(23)10-9-17(21-22)19(24)20-11-13-25-14-16-7-5-15(2)6-8-16/h5-10H,3-4,11-14H2,1-2H3,(H,20,24).
What are the key properties of 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 31439500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).