N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide

C16H13FN4OS — CID 53482181

IUPACN-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c(=S)c2ncccc21
InChIInChI=1S/C16H13FN4OS/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10/h2-8H,9H2,1H3,(H,19,22)
InChIKeyLYVXFUJDDYSUCO-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.77
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide

N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide (PubChem CID 53482181) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide
PubChem CID53482181
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC NameN-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c(=S)c2ncccc21
InChIInChI=1S/C16H13FN4OS/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10/h2-8H,9H2,1H3,(H,19,22)
InChIKeyLYVXFUJDDYSUCO-UHFFFAOYSA-N
XLogP2.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide
CID 53483026
N-[(4-fluorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822185
3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazine-4-thione;3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-one;(NZ)-N-[3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-methylpyrido[3,2-c]pyridazin-4-ylidene]hydroxylamine;(4Z)-4-hydroxyimino-1-methyl-N-[(4-methylphenyl)methyl]pyrido[3,2-c]pyridazine-3-carboxamide;methane;1-methyl-N-[(4-methylphenyl)methyl]-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide;1-methyl-N-[(4-methylphenyl)methyl]-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide
CID 172980875
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389004
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-[1-methyl-2-(methylamino)-5-oxopyrrolidin-3-yl]-1,6-naphthyridine-7-carboxamide
CID 22346272
5-amino-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 122171425
N-[(4-fluorophenyl)methyl]quinoxaline-5-carboxamide
CID 110701354
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55755699

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide (CID 53482181) is N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide is Cn1nc(C(=O)NCc2ccc(F)cc2)c(=S)c2ncccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide?
The InChIKey is LYVXFUJDDYSUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-methyl-4-sulfanylidenepyrido[3,2-c]pyridazine-3-carboxamide is sourced from PubChem (CID 53482181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).