6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione

C15H11Br2NOS — CID 23251264

IUPAC6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione
SMILESCc1ccc(N2Cc3cc(Br)cc(Br)c3OC2=S)cc1
InChIInChI=1S/C15H11Br2NOS/c1-9-2-4-12(5-3-9)18-8-10-6-11(16)7-13(17)14(10)19-15(18)20/h2-7H,8H2,1H3
InChIKeyWXIRTOZWYPFJHZ-UHFFFAOYSA-N
MW413.13 g/mol
LogP5.20
Rot. Bonds1

About 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione

6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione (PubChem CID 23251264) has the molecular formula C15H11Br2NOS and a molecular weight of 413.13 g/mol. Its IUPAC name is 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione.

Molecular Properties

Compound Name6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione
PubChem CID23251264
Molecular FormulaC15H11Br2NOS
Molecular Weight413.13 g/mol
Exact Mass410.89
IUPAC Name6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione
SMILESCc1ccc(N2Cc3cc(Br)cc(Br)c3OC2=S)cc1
InChIInChI=1S/C15H11Br2NOS/c1-9-2-4-12(5-3-9)18-8-10-6-11(16)7-13(17)14(10)19-15(18)20/h2-7H,8H2,1H3
InChIKeyWXIRTOZWYPFJHZ-UHFFFAOYSA-N
XLogP5.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.13
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione?
The IUPAC name of 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione (CID 23251264) is 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione.
What is the SMILES notation for 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione?
The canonical SMILES for 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione is Cc1ccc(N2Cc3cc(Br)cc(Br)c3OC2=S)cc1.
What is the InChIKey of 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione?
The InChIKey is WXIRTOZWYPFJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NOS/c1-9-2-4-12(5-3-9)18-8-10-6-11(16)7-13(17)14(10)19-15(18)20/h2-7H,8H2,1H3.
What are the key properties of 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione?
6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione has a molecular weight of 413.13 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(4-methylphenyl)-4H-1,3-benzoxazine-2-thione is sourced from PubChem (CID 23251264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).