2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione

C45H43BrN6O2S2 — CID 158116256

About 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione

2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione (PubChem CID 158116256) has the molecular formula C45H43BrN6O2S2 and a molecular weight of 843.92 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione
• PubChem CID: 158116256
• Molecular Formula: C45H43BrN6O2S2
• Molecular Weight: 843.92 g/mol
• Exact Mass: 842.21
• IUPAC Name: 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione
• SMILES: C.Cc1cc2c(cc1C)N=C(c1cccc(Br)c1)CC(=O)C2.Cc1cc2c(cc1C)N=C(c1cccc(Sc3ncccn3)c1)CC(=O)C2.S=c1nccc[nH]1
• InChI: InChI=1S/C22H19N3OS.C18H16BrNO.C4H4N2S.CH4/c1-14-9-17-11-18(26)13-21(25-20(17)10-15(14)2)16-5-3-6-19(12-16)27-22-23-7-4-8-24-22;1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13;7-4-5-2-1-3-6-4;/h3-10,12H,11,13H2,1-2H3;3-8H,9-10H2,1-2H3;1-3H,(H,5,6,7);1H4
• InChIKey: FRAQTULPIGBIGL-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.92
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione?

The IUPAC name of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione (CID 158116256) is 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione.

What is the SMILES notation for 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione?

The canonical SMILES for 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione is C.Cc1cc2c(cc1C)N=C(c1cccc(Br)c1)CC(=O)C2.Cc1cc2c(cc1C)N=C(c1cccc(Sc3ncccn3)c1)CC(=O)C2.S=c1nccc[nH]1.

What is the InChIKey of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione?

The InChIKey is FRAQTULPIGBIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS.C18H16BrNO.C4H4N2S.CH4/c1-14-9-17-11-18(26)13-21(25-20(17)10-15(14)2)16-5-3-6-19(12-16)27-22-23-7-4-8-24-22;1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13;7-4-5-2-1-3-6-4;/h3-10,12H,11,13H2,1-2H3;3-8H,9-10H2,1-2H3;1-3H,(H,5,6,7);1H4.

What are the key properties of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione?

2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione has a molecular weight of 843.92 g/mol, XLogP of 11.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-3,5-dihydro-1-benzazepin-4-one;methane;1H-pyrimidine-2-thione is sourced from PubChem (CID 158116256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).