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

C20H20Cl2N2O2S — CID 134915057

IUPAC3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
SMILESCCCCN1C(=S)N=C(c2ccc(Cl)c(Cl)c2)OC1c1ccc(OC)cc1
InChIInChI=1S/C20H20Cl2N2O2S/c1-3-4-11-24-19(13-5-8-15(25-2)9-6-13)26-18(23-20(24)27)14-7-10-16(21)17(22)12-14/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyNJKHJXMWWSEWDD-UHFFFAOYSA-N
MW423.37 g/mol
LogP5.86
Rot. Bonds6

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

3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione (PubChem CID 134915057) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione.

Molecular Properties

Compound Name3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
PubChem CID134915057
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC Name3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
SMILESCCCCN1C(=S)N=C(c2ccc(Cl)c(Cl)c2)OC1c1ccc(OC)cc1
InChIInChI=1S/C20H20Cl2N2O2S/c1-3-4-11-24-19(13-5-8-15(25-2)9-6-13)26-18(23-20(24)27)14-7-10-16(21)17(22)12-14/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyNJKHJXMWWSEWDD-UHFFFAOYSA-N
XLogP5.86
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.86
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 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The IUPAC name of 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione (CID 134915057) is 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione.
What is the SMILES notation for 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The canonical SMILES for 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione is CCCCN1C(=S)N=C(c2ccc(Cl)c(Cl)c2)OC1c1ccc(OC)cc1.
What is the InChIKey of 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The InChIKey is NJKHJXMWWSEWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c1-3-4-11-24-19(13-5-8-15(25-2)9-6-13)26-18(23-20(24)27)14-7-10-16(21)17(22)12-14/h5-10,12,19H,3-4,11H2,1-2H3.
What are the key properties of 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione has a molecular weight of 423.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione is sourced from PubChem (CID 134915057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).