6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

C17H14BrNOS2 — CID 52945096

IUPAC6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C17H14BrNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3
InChIKeyNUEBCOPMIDKQEZ-UHFFFAOYSA-N
MW392.34 g/mol
LogP6.57
Rot. Bonds2

About 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 52945096) has the molecular formula C17H14BrNOS2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID52945096
Molecular FormulaC17H14BrNOS2
Molecular Weight392.34 g/mol
Exact Mass390.97
IUPAC Name6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C17H14BrNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3
InChIKeyNUEBCOPMIDKQEZ-UHFFFAOYSA-N
XLogP6.57
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (CID 52945096) is 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is CC(C)c1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1.
What is the InChIKey of 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is NUEBCOPMIDKQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3.
What are the key properties of 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 392.34 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52945096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).