1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea

C135H131Cl8N27O7S6 — CID 160860236

About 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea (PubChem CID 160860236) has the molecular formula C135H131Cl8N27O7S6 and a molecular weight of 2719.74 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea
• PubChem CID: 160860236
• Molecular Formula: C135H131Cl8N27O7S6
• Molecular Weight: 2719.74 g/mol
• Exact Mass: 2713.66
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea
• SMILES: CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)cc1.CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1Cl.CN1C(=O)C(NC(=S)Nc2ccc(N3CCCCC3)c3ccccc23)N=C(c2ccsc2)c2cc(Cl)ccc21.COc1ncc(C2=NC(NC(=S)Nc3ccc(N4CCCCC4)cc3C)C(=O)N(C)c3ccc(Cl)cc32)c(OC)n1.Cc1cc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)ccc1N(C)C
• InChI: InChI=1S/C30H28ClN5OS2.C29H32ClN7O3S.C26H25Cl2N5OS.C25H22Cl3N5OS.C25H24ClN5OS/c1-35-25-11-9-20(31)17-23(25)27(19-13-16-39-18-19)33-28(29(35)37)34-30(38)32-24-10-12-26(36-14-5-2-6-15-36)22-8-4-3-7-21(22)24;1-17-14-19(37-12-6-5-7-13-37)9-10-22(17)32-29(41)34-25-27(38)36(2)23-11-8-18(30)15-20(23)24(33-25)21-16-31-28(40-4)35-26(21)39-3;1-15-13-17(10-12-21(15)32(2)3)29-26(35)31-24-25(34)33(4)22-11-9-16(27)14-19(22)23(30-24)18-7-5-6-8-20(18)28;1-32(2)21-11-9-15(13-19(21)28)29-25(35)31-23-24(34)33(3)20-10-8-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)27;1-30(2)19-12-10-18(11-13-19)27-25(33)29-23-24(32)31(3)21-14-9-17(26)15-20(21)22(28-23)16-7-5-4-6-8-16/h3-4,7-13,16-18,28H,2,5-6,14-15H2,1H3,(H2,32,34,38);8-11,14-16,25H,5-7,12-13H2,1-4H3,(H2,32,34,41);5-14,24H,1-4H3,(H2,29,31,35);4-13,23H,1-3H3,(H2,29,31,35);4-15,23H,1-3H3,(H2,27,29,33)
• InChIKey: SKJPKXZLPZANFG-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 344.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2719.74
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea (CID 160860236) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea.

What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea?

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea is CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)cc1.CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1Cl.CN1C(=O)C(NC(=S)Nc2ccc(N3CCCCC3)c3ccccc23)N=C(c2ccsc2)c2cc(Cl)ccc21.COc1ncc(C2=NC(NC(=S)Nc3ccc(N4CCCCC4)cc3C)C(=O)N(C)c3ccc(Cl)cc32)c(OC)n1.Cc1cc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)ccc1N(C)C.

What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea?

The InChIKey is SKJPKXZLPZANFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5OS2.C29H32ClN7O3S.C26H25Cl2N5OS.C25H22Cl3N5OS.C25H24ClN5OS/c1-35-25-11-9-20(31)17-23(25)27(19-13-16-39-18-19)33-28(29(35)37)34-30(38)32-24-10-12-26(36-14-5-2-6-15-36)22-8-4-3-7-21(22)24;1-17-14-19(37-12-6-5-7-13-37)9-10-22(17)32-29(41)34-25-27(38)36(2)23-11-8-18(30)15-20(23)24(33-25)21-16-31-28(40-4)35-26(21)39-3;1-15-13-17(10-12-21(15)32(2)3)29-26(35)31-24-25(34)33(4)22-11-9-16(27)14-19(22)23(30-24)18-7-5-6-8-20(18)28;1-32(2)21-11-9-15(13-19(21)28)29-25(35)31-23-24(34)33(3)20-10-8-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)27;1-30(2)19-12-10-18(11-13-19)27-25(33)29-23-24(32)31(3)21-14-9-17(26)15-20(21)22(28-23)16-7-5-4-6-8-16/h3-4,7-13,16-18,28H,2,5-6,14-15H2,1H3,(H2,32,34,38);8-11,14-16,25H,5-7,12-13H2,1-4H3,(H2,32,34,41);5-14,24H,1-4H3,(H2,29,31,35);4-13,23H,1-3H3,(H2,29,31,35);4-15,23H,1-3H3,(H2,27,29,33).

What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea?

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea has a molecular weight of 2719.74 g/mol, XLogP of 27.11, 22 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-chloro-4-(dimethylamino)phenyl]thiourea;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-methylphenyl]thiourea;1-[7-chloro-5-(2,4-dimethoxypyrimidin-5-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methyl-4-piperidin-1-ylphenyl)thiourea;1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(dimethylamino)phenyl]thiourea;1-(7-chloro-1-methyl-2-oxo-5-thiophen-3-yl-3H-1,4-benzodiazepin-3-yl)-3-(4-piperidin-1-ylnaphthalen-1-yl)thiourea is sourced from PubChem (CID 160860236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).