N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C190H206F22N38O2S9 — CID 159713478

About N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 159713478) has the molecular formula C190H206F22N38O2S9 and a molecular weight of 3760.56 g/mol. Its IUPAC name is N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
• PubChem CID: 159713478
• Molecular Formula: C190H206F22N38O2S9
• Molecular Weight: 3760.56 g/mol
• Exact Mass: 3757.43
• IUPAC Name: N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
• SMILES: CC(F)(F)c1cccc(N2CCN(C(=S)N=C(N)c3ccccn3)CC2)c1.CC(F)(F)c1cccc(N2CCN(C(=S)N=C3Cc4cc(C(F)(F)F)ccc4N3)CC2)c1.COc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.COc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.Cc1cc2c(cc1C)NC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)C2.Cc1cc2c(cc1C)NC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)C2.Cc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.Cc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccn[nH]3)CC2)c1
• InChI: InChI=1S/2C23H26F2N4S.C22H21F5N4S.2C22H24F2N4OS.2C22H24F2N4S.C19H21F2N5S.C15H16F3N5S/c2*1-15-11-17-13-21(26-20(17)12-16(15)2)27-22(30)29-9-7-28(8-10-29)19-6-4-5-18(14-19)23(3,24)25;1-21(23,24)15-3-2-4-17(13-15)30-7-9-31(10-8-30)20(32)29-19-12-14-11-16(22(25,26)27)5-6-18(14)28-19;2*1-22(23,24)16-4-3-5-17(14-16)27-8-10-28(11-9-27)21(30)26-20-13-15-12-18(29-2)6-7-19(15)25-20;2*1-15-6-7-19-16(12-15)13-20(25-19)26-21(29)28-10-8-27(9-11-28)18-5-3-4-17(14-18)22(2,23)24;1-19(20,21)14-5-4-6-15(13-14)25-9-11-26(12-10-25)18(27)24-17(22)16-7-2-3-8-23-16;16-15(17,18)11-2-1-3-12(10-11)22-6-8-23(9-7-22)14(24)20-13-4-5-19-21-13/h2*4-6,11-12,14H,7-10,13H2,1-3H3,(H,26,27,30);2-6,11,13H,7-10,12H2,1H3,(H,28,29,32);2*3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,30);2*3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,29);2-8,13H,9-12H2,1H3,(H2,22,24,27);1-5,10H,6-9H2,(H2,19,20,21,24)
• InChIKey: MZDDVNOYGAXRCG-UHFFFAOYSA-N
• XLogP: 38.74
• TPSA: 339.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3760.56
LogP ≤ 5	38.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

The IUPAC name of N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 159713478) is N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is CC(F)(F)c1cccc(N2CCN(C(=S)N=C(N)c3ccccn3)CC2)c1.CC(F)(F)c1cccc(N2CCN(C(=S)N=C3Cc4cc(C(F)(F)F)ccc4N3)CC2)c1.COc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.COc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.Cc1cc2c(cc1C)NC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)C2.Cc1cc2c(cc1C)NC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)C2.Cc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.Cc1ccc2c(c1)CC(=NC(=S)N1CCN(c3cccc(C(C)(F)F)c3)CC1)N2.FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccn[nH]3)CC2)c1.

What is the InChIKey of N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

The InChIKey is MZDDVNOYGAXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26F2N4S.C22H21F5N4S.2C22H24F2N4OS.2C22H24F2N4S.C19H21F2N5S.C15H16F3N5S/c2*1-15-11-17-13-21(26-20(17)12-16(15)2)27-22(30)29-9-7-28(8-10-29)19-6-4-5-18(14-19)23(3,24)25;1-21(23,24)15-3-2-4-17(13-15)30-7-9-31(10-8-30)20(32)29-19-12-14-11-16(22(25,26)27)5-6-18(14)28-19;2*1-22(23,24)16-4-3-5-17(14-16)27-8-10-28(11-9-27)21(30)26-20-13-15-12-18(29-2)6-7-19(15)25-20;2*1-15-6-7-19-16(12-15)13-20(25-19)26-21(29)28-10-8-27(9-11-28)18-5-3-4-17(14-18)22(2,23)24;1-19(20,21)14-5-4-6-15(13-14)25-9-11-26(12-10-25)18(27)24-17(22)16-7-2-3-8-23-16;16-15(17,18)11-2-1-3-12(10-11)22-6-8-23(9-7-22)14(24)20-13-4-5-19-21-13/h2*4-6,11-12,14H,7-10,13H2,1-3H3,(H,26,27,30);2-6,11,13H,7-10,12H2,1H3,(H,28,29,32);2*3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,30);2*3-7,12,14H,8-11,13H2,1-2H3,(H,25,26,29);2-8,13H,9-12H2,1H3,(H2,22,24,27);1-5,10H,6-9H2,(H2,19,20,21,24).

What are the key properties of N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 3760.56 g/mol, XLogP of 38.74, 21 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino(pyridin-2-yl)methylidene]-4-[3-(1,1-difluoroethyl)phenyl]piperazine-1-carbothioamide;bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5,6-dimethyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methoxy-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);bis(4-[3-(1,1-difluoroethyl)phenyl]-N-(5-methyl-1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide);4-[3-(1,1-difluoroethyl)phenyl]-N-[5-(trifluoromethyl)-1,3-dihydroindol-2-ylidene]piperazine-1-carbothioamide;N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 159713478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).