[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane

C52H68BrN10O6PS3 — CID 159026856

About [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 159026856) has the molecular formula C52H68BrN10O6PS3 and a molecular weight of 1136.26 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 159026856
• Molecular Formula: C52H68BrN10O6PS3
• Molecular Weight: 1136.26 g/mol
• Exact Mass: 1134.34
• IUPAC Name: [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
• SMILES: CCSC(N)=NC(=S)Nc1ccc(N2CCC(N(C)C)CC2)cc1.CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1.O=C(CBr)c1ccc2c(c1)OCCO2.P
• InChI: InChI=1S/C25H29N5O3S.C17H27N5S2.C10H9BrO3.H3P/c1-29(2)18-9-11-30(12-10-18)19-6-4-17(5-7-19)27-25-28-24(26)23(34-25)22(31)16-3-8-20-21(15-16)33-14-13-32-20;1-4-24-16(18)20-17(23)19-13-5-7-15(8-6-13)22-11-9-14(10-12-22)21(2)3;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h3-8,15,18H,9-14,26H2,1-2H3,(H,27,28);5-8,14H,4,9-12H2,1-3H3,(H3,18,19,20,23);1-2,5H,3-4,6H2;1H3
• InChIKey: JUJRJNUVMVWXKR-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 185.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.26
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

The IUPAC name of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 159026856) is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane.

What is the SMILES notation for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

The canonical SMILES for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N(C)C)CC2)cc1.CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1.O=C(CBr)c1ccc2c(c1)OCCO2.P.

What is the InChIKey of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

The InChIKey is JUJRJNUVMVWXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.C17H27N5S2.C10H9BrO3.H3P/c1-29(2)18-9-11-30(12-10-18)19-6-4-17(5-7-19)27-25-28-24(26)23(34-25)22(31)16-3-8-20-21(15-16)33-14-13-32-20;1-4-24-16(18)20-17(23)19-13-5-7-15(8-6-13)22-11-9-14(10-12-22)21(2)3;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h3-8,15,18H,9-14,26H2,1-2H3,(H,27,28);5-8,14H,4,9-12H2,1-3H3,(H3,18,19,20,23);1-2,5H,3-4,6H2;1H3.

What are the key properties of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1136.26 g/mol, XLogP of 9.08, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 159026856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).