4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene

C31H36BrFN2OS — CID 143312584

IUPAC4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene
SMILESCCC(C)C1=CC=C(C2C=C(c3cc(Br)ccc3NC)CCN2C=S)C=CC1.COc1ccc(F)cc1
InChIInChI=1S/C24H29BrN2S.C7H7FO/c1-4-17(2)18-6-5-7-19(9-8-18)24-14-20(12-13-27(24)16-28)22-15-21(25)10-11-23(22)26-3;1-9-7-4-2-6(8)3-5-7/h5,7-11,14-17,24,26H,4,6,12-13H2,1-3H3;2-5H,1H3
InChIKeyWPNLDATXMRFPLA-UHFFFAOYSA-N
MW583.61 g/mol
LogP8.60
Rot. Bonds7

About 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene

4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene (PubChem CID 143312584) has the molecular formula C31H36BrFN2OS and a molecular weight of 583.61 g/mol. Its IUPAC name is 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene
PubChem CID143312584
Molecular FormulaC31H36BrFN2OS
Molecular Weight583.61 g/mol
Exact Mass582.17
IUPAC Name4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene
SMILESCCC(C)C1=CC=C(C2C=C(c3cc(Br)ccc3NC)CCN2C=S)C=CC1.COc1ccc(F)cc1
InChIInChI=1S/C24H29BrN2S.C7H7FO/c1-4-17(2)18-6-5-7-19(9-8-18)24-14-20(12-13-27(24)16-28)22-15-21(25)10-11-23(22)26-3;1-9-7-4-2-6(8)3-5-7/h5,7-11,14-17,24,26H,4,6,12-13H2,1-3H3;2-5H,1H3
InChIKeyWPNLDATXMRFPLA-UHFFFAOYSA-N
XLogP8.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene with MolForge

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Related Compounds

4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene
CID 143312890
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difluoromethane;1-fluoro-4-methoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene?
The IUPAC name of 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene (CID 143312584) is 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene.
What is the SMILES notation for 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene?
The canonical SMILES for 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene is CCC(C)C1=CC=C(C2C=C(c3cc(Br)ccc3NC)CCN2C=S)C=CC1.COc1ccc(F)cc1.
What is the InChIKey of 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene?
The InChIKey is WPNLDATXMRFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2S.C7H7FO/c1-4-17(2)18-6-5-7-19(9-8-18)24-14-20(12-13-27(24)16-28)22-15-21(25)10-11-23(22)26-3;1-9-7-4-2-6(8)3-5-7/h5,7-11,14-17,24,26H,4,6,12-13H2,1-3H3;2-5H,1H3.
What are the key properties of 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene?
4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene has a molecular weight of 583.61 g/mol, XLogP of 8.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(methylamino)phenyl]-6-(4-butan-2-ylcyclohepta-1,3,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbothialdehyde;1-fluoro-4-methoxybenzene is sourced from PubChem (CID 143312584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).