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

C46H47BrN6O2S2 — CID 157404680

IUPAC2-(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
SMILESC.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
InChIInChI=1S/C22H19N3OS.C18H16BrNO.C4H4N2S.2CH4/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);2*1H4
InChIKeyBNOVVWUVUCTHMB-UHFFFAOYSA-N
MW859.96 g/mol
LogP11.99
Rot. Bonds4

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 157404680) has the molecular formula C46H47BrN6O2S2 and a molecular weight of 859.96 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 Name2-(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 CID157404680
Molecular FormulaC46H47BrN6O2S2
Molecular Weight859.96 g/mol
Exact Mass858.24
IUPAC Name2-(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
SMILESC.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
InChIInChI=1S/C22H19N3OS.C18H16BrNO.C4H4N2S.2CH4/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);2*1H4
InChIKeyBNOVVWUVUCTHMB-UHFFFAOYSA-N
XLogP11.99
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.96
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 157404680) 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.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 BNOVVWUVUCTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS.C18H16BrNO.C4H4N2S.2CH4/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);2*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 859.96 g/mol, XLogP of 11.99, 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 157404680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).