[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane

C49H68BrF2N8O4PS3 — CID 159693098

About [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane

[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane (PubChem CID 159693098) has the molecular formula C49H68BrF2N8O4PS3 and a molecular weight of 1078.21 g/mol. Its IUPAC name is [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
• PubChem CID: 159693098
• Molecular Formula: C49H68BrF2N8O4PS3
• Molecular Weight: 1078.21 g/mol
• Exact Mass: 1076.34
• IUPAC Name: [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
• SMILES: C.CCSC(N)=NC(=S)Nc1ccc(OC[C@@H](C)N(C)C)cc1.CCc1cc(C(=O)CBr)ccc1F.CCc1cc(C(=O)c2sc(Nc3ccc(OC[C@@H](C)N(C)C)cc3)nc2N)ccc1F.P
• InChI: InChI=1S/C23H27FN4O2S.C15H24N4OS2.C10H10BrFO.CH4.H3P/c1-5-15-12-16(6-11-19(15)24)20(29)21-22(25)27-23(31-21)26-17-7-9-18(10-8-17)30-13-14(2)28(3)4;1-5-22-14(16)18-15(21)17-12-6-8-13(9-7-12)20-10-11(2)19(3)4;1-2-7-5-8(10(13)6-11)3-4-9(7)12;;/h6-12,14H,5,13,25H2,1-4H3,(H,26,27);6-9,11H,5,10H2,1-4H3,(H3,16,17,18,21);3-5H,2,6H2,1H3;1H4;1H3/t14-;11-;;;/m11.../s1
• InChIKey: MWQWPSQBTDHJBY-URVAAOLXSA-N
• XLogP: 11.17
• TPSA: 160.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.21
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The IUPAC name of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane (CID 159693098) is [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane.

What is the SMILES notation for [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The canonical SMILES for [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane is C.CCSC(N)=NC(=S)Nc1ccc(OC[C@@H](C)N(C)C)cc1.CCc1cc(C(=O)CBr)ccc1F.CCc1cc(C(=O)c2sc(Nc3ccc(OC[C@@H](C)N(C)C)cc3)nc2N)ccc1F.P.

What is the InChIKey of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The InChIKey is MWQWPSQBTDHJBY-URVAAOLXSA-N. The full InChI is InChI=1S/C23H27FN4O2S.C15H24N4OS2.C10H10BrFO.CH4.H3P/c1-5-15-12-16(6-11-19(15)24)20(29)21-22(25)27-23(31-21)26-17-7-9-18(10-8-17)30-13-14(2)28(3)4;1-5-22-14(16)18-15(21)17-12-6-8-13(9-7-12)20-10-11(2)19(3)4;1-2-7-5-8(10(13)6-11)3-4-9(7)12;;/h6-12,14H,5,13,25H2,1-4H3,(H,26,27);6-9,11H,5,10H2,1-4H3,(H3,16,17,18,21);3-5H,2,6H2,1H3;1H4;1H3/t14-;11-;;;/m11.../s1.

What are the key properties of [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane has a molecular weight of 1078.21 g/mol, XLogP of 11.17, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane is sourced from PubChem (CID 159693098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).