1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea

C27H26Cl3N5OS — CID 59713696

About 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea (PubChem CID 59713696) has the molecular formula C27H26Cl3N5OS and a molecular weight of 574.97 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
• PubChem CID: 59713696
• Molecular Formula: C27H26Cl3N5OS
• Molecular Weight: 574.97 g/mol
• Exact Mass: 573.09
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
• SMILES: CN1C(=O)C(NC(=S)NCC(c2ccccc2Cl)N(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C27H26Cl3N5OS/c1-34(2)23(17-8-4-6-10-20(17)29)15-31-27(37)33-25-26(36)35(3)22-13-12-16(28)14-19(22)24(32-25)18-9-5-7-11-21(18)30/h4-14,23,25H,15H2,1-3H3,(H2,31,33,37)
• InChIKey: MUGHZPCPCNIZBH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.97
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea (CID 59713696) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea.

What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea is CN1C(=O)C(NC(=S)NCC(c2ccccc2Cl)N(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?

The InChIKey is MUGHZPCPCNIZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N5OS/c1-34(2)23(17-8-4-6-10-20(17)29)15-31-27(37)33-25-26(36)35(3)22-13-12-16(28)14-19(22)24(32-25)18-9-5-7-11-21(18)30/h4-14,23,25H,15H2,1-3H3,(H2,31,33,37).

What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea?

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea has a molecular weight of 574.97 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 59713696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).