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

C48H60BrF4N10O2PS3 — CID 157386445

About [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 157386445) has the molecular formula C48H60BrF4N10O2PS3 and a molecular weight of 1092.15 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 157386445
• Molecular Formula: C48H60BrF4N10O2PS3
• Molecular Weight: 1092.15 g/mol
• Exact Mass: 1090.29
• IUPAC Name: [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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)c4ccc(F)c(F)c4)s3)cc2)CC1.O=C(CBr)c1ccc(F)c(F)c1.P
• InChI: InChI=1S/C23H25F2N5OS.C17H27N5S2.C8H5BrF2O.H3P/c1-29(2)16-9-11-30(12-10-16)17-6-4-15(5-7-17)27-23-28-22(26)21(32-23)20(31)14-3-8-18(24)19(25)13-14;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;9-4-8(12)5-1-2-6(10)7(11)3-5;/h3-8,13,16H,9-12,26H2,1-2H3,(H,27,28);5-8,14H,4,9-12H2,1-3H3,(H3,18,19,20,23);1-3H,4H2;1H3
• InChIKey: BLMJRTQRMTWXCV-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 148.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.15
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 157386445) is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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)c4ccc(F)c(F)c4)s3)cc2)CC1.O=C(CBr)c1ccc(F)c(F)c1.P.

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

The InChIKey is BLMJRTQRMTWXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5OS.C17H27N5S2.C8H5BrF2O.H3P/c1-29(2)16-9-11-30(12-10-16)17-6-4-15(5-7-17)27-23-28-22(26)21(32-23)20(31)14-3-8-18(24)19(25)13-14;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;9-4-8(12)5-1-2-6(10)7(11)3-5;/h3-8,13,16H,9-12,26H2,1-2H3,(H,27,28);5-8,14H,4,9-12H2,1-3H3,(H3,18,19,20,23);1-3H,4H2;1H3.

What are the key properties of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1092.15 g/mol, XLogP of 10.09, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 157386445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).