6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione

C17H14Cl2N2O2S — CID 134914947

IUPAC6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)c(Cl)c3)=NC(=S)N2C)cc1
InChIInChI=1S/C17H14Cl2N2O2S/c1-21-16(10-3-6-12(22-2)7-4-10)23-15(20-17(21)24)11-5-8-13(18)14(19)9-11/h3-9,16H,1-2H3
InChIKeyPWUUKOJZPKLQFV-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.69
Rot. Bonds3

About 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione

6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione (PubChem CID 134914947) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
PubChem CID134914947
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)c(Cl)c3)=NC(=S)N2C)cc1
InChIInChI=1S/C17H14Cl2N2O2S/c1-21-16(10-3-6-12(22-2)7-4-10)23-15(20-17(21)24)11-5-8-13(18)14(19)9-11/h3-9,16H,1-2H3
InChIKeyPWUUKOJZPKLQFV-UHFFFAOYSA-N
XLogP4.69
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione (CID 134914947) is 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione is COc1ccc(C2OC(c3ccc(Cl)c(Cl)c3)=NC(=S)N2C)cc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
The InChIKey is PWUUKOJZPKLQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-21-16(10-3-6-12(22-2)7-4-10)23-15(20-17(21)24)11-5-8-13(18)14(19)9-11/h3-9,16H,1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione has a molecular weight of 381.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione is sourced from PubChem (CID 134914947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).