6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C32H26F4N2O3S — CID 159855975

IUPAC6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21.CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIInChI=1S/C16H13F2NO2.C16H13F2NOS/c1-16(2)13-7-9(3-4-14(13)19-15(20)21-16)10-5-11(17)8-12(18)6-10;1-16(2)13-7-9(3-4-14(13)19-15(21)20-16)10-5-11(17)8-12(18)6-10/h3-8H,1-2H3,(H,19,20);3-8H,1-2H3,(H,19,21)
InChIKeyNQNMSALPOJRSGH-UHFFFAOYSA-N
MW594.63 g/mol
LogP9.02
Rot. Bonds2

About 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one

6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 159855975) has the molecular formula C32H26F4N2O3S and a molecular weight of 594.63 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID159855975
Molecular FormulaC32H26F4N2O3S
Molecular Weight594.63 g/mol
Exact Mass594.16
IUPAC Name6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21.CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIInChI=1S/C16H13F2NO2.C16H13F2NOS/c1-16(2)13-7-9(3-4-14(13)19-15(20)21-16)10-5-11(17)8-12(18)6-10;1-16(2)13-7-9(3-4-14(13)19-15(21)20-16)10-5-11(17)8-12(18)6-10/h3-8H,1-2H3,(H,19,20);3-8H,1-2H3,(H,19,21)
InChIKeyNQNMSALPOJRSGH-UHFFFAOYSA-N
XLogP9.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9904865
6-(3-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10379313
6-(3-Fluorophenyl)-4,4-dimethyl-1H-benzo[D][1,3]oxazin-2(4H)-one
CID 9795451
3-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9839134
5-(4,4-dimethyl-2-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-2-fluorobenzonitrile
CID 9926184
6-(2,3-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10017966
6-(2-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10108111
6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10357739
6-(3,4-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
CID 10380384
4,4-Dimethyl-6-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-dihydro-4H-3,1-benzoxazine-2-thione
CID 10383547
6-(3,4-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 9814501
6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 9819255

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 159855975) is 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21.CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(F)c3)cc21.
What is the InChIKey of 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is NQNMSALPOJRSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2.C16H13F2NOS/c1-16(2)13-7-9(3-4-14(13)19-15(20)21-16)10-5-11(17)8-12(18)6-10;1-16(2)13-7-9(3-4-14(13)19-15(21)20-16)10-5-11(17)8-12(18)6-10/h3-8H,1-2H3,(H,19,20);3-8H,1-2H3,(H,19,21).
What are the key properties of 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 594.63 g/mol, XLogP of 9.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione;6-(3,5-difluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 159855975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).