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

C47H60BrF2N8O4PS3 — CID 159327685

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

[4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane (PubChem CID 159327685) has the molecular formula C47H60BrF2N8O4PS3 and a molecular weight of 1046.12 g/mol. Its IUPAC name is [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
• PubChem CID: 159327685
• Molecular Formula: C47H60BrF2N8O4PS3
• Molecular Weight: 1046.12 g/mol
• Exact Mass: 1044.28
• IUPAC Name: [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
• SMILES: C.CCSC(N)=NC(=S)Nc1ccc(OC[C@@H]2CCCN2C)cc1.CN1CCC[C@H]1COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1.O=C(CBr)c1cccc(F)c1.P
• InChI: InChI=1S/C22H23FN4O2S.C16H24N4OS2.C8H6BrFO.CH4.H3P/c1-27-11-3-6-17(27)13-29-18-9-7-16(8-10-18)25-22-26-21(24)20(30-22)19(28)14-4-2-5-15(23)12-14;1-3-23-15(17)19-16(22)18-12-6-8-14(9-7-12)21-11-13-5-4-10-20(13)2;9-5-8(11)6-2-1-3-7(10)4-6;;/h2,4-5,7-10,12,17H,3,6,11,13,24H2,1H3,(H,25,26);6-9,13H,3-5,10-11H2,1-2H3,(H3,17,18,19,22);1-4H,5H2;1H4;1H3/t17-;13-;;;/m00.../s1
• InChIKey: LEOMAIRZBVDXTM-PPSJDMMPSA-N
• XLogP: 10.33
• TPSA: 160.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.12
LogP ≤ 5	10.33
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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The IUPAC name of [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane (CID 159327685) is [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane.

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

The canonical SMILES for [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane is C.CCSC(N)=NC(=S)Nc1ccc(OC[C@@H]2CCCN2C)cc1.CN1CCC[C@H]1COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1.O=C(CBr)c1cccc(F)c1.P.

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

The InChIKey is LEOMAIRZBVDXTM-PPSJDMMPSA-N. The full InChI is InChI=1S/C22H23FN4O2S.C16H24N4OS2.C8H6BrFO.CH4.H3P/c1-27-11-3-6-17(27)13-29-18-9-7-16(8-10-18)25-22-26-21(24)20(30-22)19(28)14-4-2-5-15(23)12-14;1-3-23-15(17)19-16(22)18-12-6-8-14(9-7-12)21-11-13-5-4-10-20(13)2;9-5-8(11)6-2-1-3-7(10)4-6;;/h2,4-5,7-10,12,17H,3,6,11,13,24H2,1H3,(H,25,26);6-9,13H,3-5,10-11H2,1-2H3,(H3,17,18,19,22);1-4H,5H2;1H4;1H3/t17-;13-;;;/m00.../s1.

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

[4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane has a molecular weight of 1046.12 g/mol, XLogP of 10.33, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane is sourced from PubChem (CID 159327685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).