1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane

C127H186ClN27O7S4 — CID 161066908

About 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane

1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane (PubChem CID 161066908) has the molecular formula C127H186ClN27O7S4 and a molecular weight of 2369.80 g/mol. Its IUPAC name is 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane.

Molecular Properties

• Compound Name: 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane
• PubChem CID: 161066908
• Molecular Formula: C127H186ClN27O7S4
• Molecular Weight: 2369.80 g/mol
• Exact Mass: 2367.37
• IUPAC Name: 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane
• SMILES: CN1CCN(Cc2ccc(N)cc2)CC1.CN1CCN(Cc2ccc(NC(=S)NN)cc2)CC1.CN1CCN(Cc2ccc(SC#N)cc2)CC1.CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.CN1CCNCC1.Cc1cc(C)c(C(C)C)cc1-c1n[nH]c(=S)n1-c1ccc(CN2CCN(C)CC2)cc1.Cc1cc(C)c(C(C)C)cc1C(=O)NNC(=S)Nc1ccc(CN2CCN(C)CC2)cc1.Cc1cc(C)c(C(C)C)cc1C(=O)O.O=[N+]([O-])c1ccc(CCl)cc1.[2H]CC.[3H]C
• InChI: InChI=1S/C25H35N5OS.C25H33N5S.C13H21N5S.C13H17N3S.C12H17N3O2.C12H19N3.C12H16O2.C7H6ClNO2.C5H12N2.C2H6.CH4/c1-17(2)22-15-23(19(4)14-18(22)3)24(31)27-28-25(32)26-21-8-6-20(7-9-21)16-30-12-10-29(5)11-13-30;1-17(2)22-15-23(19(4)14-18(22)3)24-26-27-25(31)30(24)21-8-6-20(7-9-21)16-29-12-10-28(5)11-13-29;1-17-6-8-18(9-7-17)10-11-2-4-12(5-3-11)15-13(19)16-14;1-15-6-8-16(9-7-15)10-12-2-4-13(5-3-12)17-11-14;1-13-6-8-14(9-7-13)10-11-2-4-12(5-3-11)15(16)17;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-7(2)10-6-11(12(13)14)9(4)5-8(10)3;8-5-6-1-3-7(4-2-6)9(10)11;1-7-4-2-6-3-5-7;1-2;/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,27,31)(H2,26,28,32);6-9,14-15,17H,10-13,16H2,1-5H3,(H,27,31);2-5H,6-10,14H2,1H3,(H2,15,16,19);2*2-5H,6-10H2,1H3;2-5H,6-10,13H2,1H3;5-7H,1-4H3,(H,13,14);1-4H,5H2;6H,2-5H2,1H3;1-2H3;1H4/i;;;;;;;;;1D;1T
• InChIKey: UEDKXLFCBZJXSV-LGKDZQDSSA-N
• XLogP: 20.49
• TPSA: 364.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.80
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane?

The IUPAC name of 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane (CID 161066908) is 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane.

What is the SMILES notation for 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane?

The canonical SMILES for 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane is CN1CCN(Cc2ccc(N)cc2)CC1.CN1CCN(Cc2ccc(NC(=S)NN)cc2)CC1.CN1CCN(Cc2ccc(SC#N)cc2)CC1.CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.CN1CCNCC1.Cc1cc(C)c(C(C)C)cc1-c1n[nH]c(=S)n1-c1ccc(CN2CCN(C)CC2)cc1.Cc1cc(C)c(C(C)C)cc1C(=O)NNC(=S)Nc1ccc(CN2CCN(C)CC2)cc1.Cc1cc(C)c(C(C)C)cc1C(=O)O.O=[N+]([O-])c1ccc(CCl)cc1.[2H]CC.[3H]C.

What is the InChIKey of 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane?

The InChIKey is UEDKXLFCBZJXSV-LGKDZQDSSA-N. The full InChI is InChI=1S/C25H35N5OS.C25H33N5S.C13H21N5S.C13H17N3S.C12H17N3O2.C12H19N3.C12H16O2.C7H6ClNO2.C5H12N2.C2H6.CH4/c1-17(2)22-15-23(19(4)14-18(22)3)24(31)27-28-25(32)26-21-8-6-20(7-9-21)16-30-12-10-29(5)11-13-30;1-17(2)22-15-23(19(4)14-18(22)3)24-26-27-25(31)30(24)21-8-6-20(7-9-21)16-29-12-10-28(5)11-13-29;1-17-6-8-18(9-7-17)10-11-2-4-12(5-3-11)15-13(19)16-14;1-15-6-8-16(9-7-15)10-12-2-4-13(5-3-12)17-11-14;1-13-6-8-14(9-7-13)10-11-2-4-12(5-3-11)15(16)17;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-7(2)10-6-11(12(13)14)9(4)5-8(10)3;8-5-6-1-3-7(4-2-6)9(10)11;1-7-4-2-6-3-5-7;1-2;/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,27,31)(H2,26,28,32);6-9,14-15,17H,10-13,16H2,1-5H3,(H,27,31);2-5H,6-10,14H2,1H3,(H2,15,16,19);2*2-5H,6-10H2,1H3;2-5H,6-10,13H2,1H3;5-7H,1-4H3,(H,13,14);1-4H,5H2;6H,2-5H2,1H3;1-2H3;1H4/i;;;;;;;;;1D;1T.

What are the key properties of 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane?

1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane has a molecular weight of 2369.80 g/mol, XLogP of 20.49, 25 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;1-(chloromethyl)-4-nitrobenzene;deuterioethane;2,4-dimethyl-5-propan-2-ylbenzoic acid;1-[(2,4-dimethyl-5-propan-2-ylbenzoyl)amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiourea;3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazole-5-thione;1-methyl-4-[(4-nitrophenyl)methyl]piperazine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;[4-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate;tritiomethane is sourced from PubChem (CID 161066908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).