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

C20H21ClN2O2S — CID 134914943

IUPAC3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
SMILESCCCCN1C(=S)N=C(c2ccc(Cl)cc2)OC1c1ccc(OC)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-3-4-13-23-19(15-7-11-17(24-2)12-8-15)25-18(22-20(23)26)14-5-9-16(21)10-6-14/h5-12,19H,3-4,13H2,1-2H3
InChIKeyFNENVSZQVPNZQC-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.21
Rot. Bonds6

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

3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione (PubChem CID 134914943) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione.

Molecular Properties

Compound Name3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
PubChem CID134914943
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
SMILESCCCCN1C(=S)N=C(c2ccc(Cl)cc2)OC1c1ccc(OC)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-3-4-13-23-19(15-7-11-17(24-2)12-8-15)25-18(22-20(23)26)14-5-9-16(21)10-6-14/h5-12,19H,3-4,13H2,1-2H3
InChIKeyFNENVSZQVPNZQC-UHFFFAOYSA-N
XLogP5.21
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.21
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-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The IUPAC name of 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione (CID 134914943) is 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione.
What is the SMILES notation for 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The canonical SMILES for 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione is CCCCN1C(=S)N=C(c2ccc(Cl)cc2)OC1c1ccc(OC)cc1.
What is the InChIKey of 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
The InChIKey is FNENVSZQVPNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-3-4-13-23-19(15-7-11-17(24-2)12-8-15)25-18(22-20(23)26)14-5-9-16(21)10-6-14/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione?
3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione has a molecular weight of 388.92 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione is sourced from PubChem (CID 134914943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).