6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one

C14H15Cl2N3OS — CID 59834547

IUPAC6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(Sc2c(Cl)cc(N)cc2Cl)nn(C)c1=O
InChIInChI=1S/C14H15Cl2N3OS/c1-7(2)9-6-12(18-19(3)14(9)20)21-13-10(15)4-8(17)5-11(13)16/h4-7H,17H2,1-3H3
InChIKeyRPHXCXQDQREHAW-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.94
Rot. Bonds3

About 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one

6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one (PubChem CID 59834547) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one
PubChem CID59834547
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1cc(Sc2c(Cl)cc(N)cc2Cl)nn(C)c1=O
InChIInChI=1S/C14H15Cl2N3OS/c1-7(2)9-6-12(18-19(3)14(9)20)21-13-10(15)4-8(17)5-11(13)16/h4-7H,17H2,1-3H3
InChIKeyRPHXCXQDQREHAW-UHFFFAOYSA-N
XLogP3.94
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one (CID 59834547) is 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one is CC(C)c1cc(Sc2c(Cl)cc(N)cc2Cl)nn(C)c1=O.
What is the InChIKey of 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one?
The InChIKey is RPHXCXQDQREHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c1-7(2)9-6-12(18-19(3)14(9)20)21-13-10(15)4-8(17)5-11(13)16/h4-7H,17H2,1-3H3.
What are the key properties of 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one?
6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one has a molecular weight of 344.27 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,6-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 59834547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).