1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C75H90Cl2FN15O10S6 — CID 159721244

About 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159721244) has the molecular formula C75H90Cl2FN15O10S6 and a molecular weight of 1643.95 g/mol. Its IUPAC name is 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159721244
• Molecular Formula: C75H90Cl2FN15O10S6
• Molecular Weight: 1643.95 g/mol
• Exact Mass: 1641.47
• IUPAC Name: 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)NC(=S)N=CN)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1cc2ccc(Cl)cc2n1[C@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1C.[H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccc(F)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H28ClN5O3S2.C25H25FN4O4S2.C24H29ClN6O3S2.4H2/c1-17-14-20-4-5-21(27)15-24(20)32(17)19(3)25(33)31-12-11-30(16-18(31)2)22-6-8-23(9-7-22)37(34,35)29-26-28-10-13-36-26;1-16(31)22(23(27)19-2-6-20(26)7-3-19)24(32)30-13-10-18(11-14-30)17-4-8-21(9-5-17)36(33,34)29-25-28-12-15-35-25;1-17(31-10-2-3-18-15-19(25)4-9-22(18)31)23(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)36(33,34)28-24(35)27-16-26;;;;/h4-10,13-15,18-19H,11-12,16H2,1-3H3,(H,28,29);2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);4-9,15-17H,2-3,10-14H2,1H3,(H3,26,27,28,35);4*1H/b;22-16+,27-23+;;;;;/t18?,19-;;17-;;;;/m1.1..../s1
• InChIKey: NABGZZKYLXDFRA-RIQRQSIHSA-N
• XLogP: 13.21
• TPSA: 322.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.95
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159721244) is 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)NC(=S)N=CN)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1cc2ccc(Cl)cc2n1[C@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1C.[H]/N=C(C(/C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)=C(/C)O)\c1ccc(F)cc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is NABGZZKYLXDFRA-RIQRQSIHSA-N. The full InChI is InChI=1S/C26H28ClN5O3S2.C25H25FN4O4S2.C24H29ClN6O3S2.4H2/c1-17-14-20-4-5-21(27)15-24(20)32(17)19(3)25(33)31-12-11-30(16-18(31)2)22-6-8-23(9-7-22)37(34,35)29-26-28-10-13-36-26;1-16(31)22(23(27)19-2-6-20(26)7-3-19)24(32)30-13-10-18(11-14-30)17-4-8-21(9-5-17)36(33,34)29-25-28-12-15-35-25;1-17(31-10-2-3-18-15-19(25)4-9-22(18)31)23(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)36(33,34)28-24(35)27-16-26;;;;/h4-10,13-15,18-19H,11-12,16H2,1-3H3,(H,28,29);2-9,12,15,18,27,31H,10-11,13-14H2,1H3,(H,28,29);4-9,15-17H,2-3,10-14H2,1H3,(H3,26,27,28,35);4*1H/b;22-16+,27-23+;;;;;/t18?,19-;;17-;;;;/m1.1..../s1.

What are the key properties of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1643.95 g/mol, XLogP of 13.21, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea;4-[4-[(2R)-2-(6-chloro-2-methylindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(E)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159721244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).