[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane

C55H83BrN10O4PS3+ — CID 157294564

About [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane

[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane (PubChem CID 157294564) has the molecular formula C55H83BrN10O4PS3+ and a molecular weight of 1155.41 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
• PubChem CID: 157294564
• Molecular Formula: C55H83BrN10O4PS3+
• Molecular Weight: 1155.41 g/mol
• Exact Mass: 1153.47
• IUPAC Name: [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
• SMILES: C.C.CCSC(N)=NC(=S)Nc1ccc(N2CCN(CCCO)CC2)cc1.CCc1cccc(C(=O)CBr)c1.CCc1cccc(C(=O)c2sc(Nc3ccc(N4CC[N+](C)(CCCO)CC4)cc3)nc2N)c1.P
• InChI: InChI=1S/C26H33N5O2S.C17H27N5OS2.C10H11BrO.2CH4.H3P/c1-3-19-6-4-7-20(18-19)23(33)24-25(27)29-26(34-24)28-21-8-10-22(11-9-21)30-12-15-31(2,16-13-30)14-5-17-32;1-2-25-16(18)20-17(24)19-14-4-6-15(7-5-14)22-11-9-21(10-12-22)8-3-13-23;1-2-8-4-3-5-9(6-8)10(12)7-11;;;/h4,6-11,18,32H,3,5,12-17H2,1-2H3,(H2-,27,28,29,33);4-7,23H,2-3,8-13H2,1H3,(H3,18,19,20,24);3-6H,2,7H2,1H3;2*1H4;1H3/p+1
• InChIKey: VTGFLDMOFNZUSY-UHFFFAOYSA-O
• XLogP: 10.02
• TPSA: 185.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.41
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane (CID 157294564) is [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane.

What is the SMILES notation for [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane is C.C.CCSC(N)=NC(=S)Nc1ccc(N2CCN(CCCO)CC2)cc1.CCc1cccc(C(=O)CBr)c1.CCc1cccc(C(=O)c2sc(Nc3ccc(N4CC[N+](C)(CCCO)CC4)cc3)nc2N)c1.P.

What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

The InChIKey is VTGFLDMOFNZUSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33N5O2S.C17H27N5OS2.C10H11BrO.2CH4.H3P/c1-3-19-6-4-7-20(18-19)23(33)24-25(27)29-26(34-24)28-21-8-10-22(11-9-21)30-12-15-31(2,16-13-30)14-5-17-32;1-2-25-16(18)20-17(24)19-14-4-6-15(7-5-14)22-11-9-21(10-12-22)8-3-13-23;1-2-8-4-3-5-9(6-8)10(12)7-11;;;/h4,6-11,18,32H,3,5,12-17H2,1-2H3,(H2-,27,28,29,33);4-7,23H,2-3,8-13H2,1H3,(H3,18,19,20,24);3-6H,2,7H2,1H3;2*1H4;1H3/p+1.

What are the key properties of [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane?

[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane has a molecular weight of 1155.41 g/mol, XLogP of 10.02, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane is sourced from PubChem (CID 157294564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).