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

C16H12BrNOS2 — CID 52943790

IUPAC6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCCc1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C16H12BrNOS2/c1-2-10-3-6-12(7-4-10)18-15(20)13-9-11(17)5-8-14(13)19-16(18)21/h3-9H,2H2,1H3
InChIKeyKWUPLSMHTCHKET-UHFFFAOYSA-N
MW378.32 g/mol
LogP6.01
Rot. Bonds2

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

6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 52943790) has the molecular formula C16H12BrNOS2 and a molecular weight of 378.32 g/mol. Its IUPAC name is 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID52943790
Molecular FormulaC16H12BrNOS2
Molecular Weight378.32 g/mol
Exact Mass376.95
IUPAC Name6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCCc1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1
InChIInChI=1S/C16H12BrNOS2/c1-2-10-3-6-12(7-4-10)18-15(20)13-9-11(17)5-8-14(13)19-16(18)21/h3-9H,2H2,1H3
InChIKeyKWUPLSMHTCHKET-UHFFFAOYSA-N
XLogP6.01
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.32
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-6-bromo-1,3-benzoxazine-2,4-dithione
CID 46838520
3-(4-Isopropylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52941397
7-Methyl-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52941500
6-Bromo-3-(4-ethylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942403
6-Fluoro-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52942430
3-(4-Tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52942761
6-Bromo-3-(4-sec-butylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52944869
6-Bromo-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52945033
6-Bromo-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52945096
6-Fluoro-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52946327
3-(4-Tert-butylphenyl)-6-fluoro-1,3-benzoxazine-2,4-dithione
CID 52946386
6-Bromo-3-(p-tolyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52946889

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione (CID 52943790) is 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione is CCc1ccc(-n2c(=S)oc3ccc(Br)cc3c2=S)cc1.
What is the InChIKey of 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is KWUPLSMHTCHKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNOS2/c1-2-10-3-6-12(7-4-10)18-15(20)13-9-11(17)5-8-14(13)19-16(18)21/h3-9H,2H2,1H3.
What are the key properties of 6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione?
6-bromo-3-(4-ethylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 378.32 g/mol, XLogP of 6.01, 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-ethylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52943790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).