2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one

C21H21N3OS — CID 3814968

IUPAC2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIInChI=1S/C21H21N3OS/c1-4-13-22-19-14-23-24(17-9-5-15(2)6-10-17)21(25)20(19)26-18-11-7-16(3)8-12-18/h4-12,14,22H,1,13H2,2-3H3
InChIKeyCYXFDRLGDRWQEK-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.60
Rot. Bonds6

About 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one

2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one (PubChem CID 3814968) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one
PubChem CID3814968
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one
SMILESC=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIInChI=1S/C21H21N3OS/c1-4-13-22-19-14-23-24(17-9-5-15(2)6-10-17)21(25)20(19)26-18-11-7-16(3)8-12-18/h4-12,14,22H,1,13H2,2-3H3
InChIKeyCYXFDRLGDRWQEK-UHFFFAOYSA-N
XLogP4.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one?
The IUPAC name of 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one (CID 3814968) is 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one?
The canonical SMILES for 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one is C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one?
The InChIKey is CYXFDRLGDRWQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-4-13-22-19-14-23-24(17-9-5-15(2)6-10-17)21(25)20(19)26-18-11-7-16(3)8-12-18/h4-12,14,22H,1,13H2,2-3H3.
What are the key properties of 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one?
2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one has a molecular weight of 363.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-5-(prop-2-enylamino)pyridazin-3-one is sourced from PubChem (CID 3814968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).