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

C32H28Cl2N4OS — CID 59714259

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

1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea (PubChem CID 59714259) has the molecular formula C32H28Cl2N4OS and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea
• PubChem CID: 59714259
• Molecular Formula: C32H28Cl2N4OS
• Molecular Weight: 587.58 g/mol
• Exact Mass: 586.14
• IUPAC Name: 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea
• SMILES: CN1C(=O)C(NC(=S)N(CCc2ccccc2)Cc2ccccc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H28Cl2N4OS/c1-37-28-17-16-24(33)20-26(28)29(25-14-8-9-15-27(25)34)35-30(31(37)39)36-32(40)38(21-23-12-6-3-7-13-23)19-18-22-10-4-2-5-11-22/h2-17,20,30H,18-19,21H2,1H3,(H,36,40)
• InChIKey: OTEUERIXJGJWOL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea?

The IUPAC name of 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea (CID 59714259) is 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea.

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

The canonical SMILES for 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea is CN1C(=O)C(NC(=S)N(CCc2ccccc2)Cc2ccccc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.

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

The InChIKey is OTEUERIXJGJWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4OS/c1-37-28-17-16-24(33)20-26(28)29(25-14-8-9-15-27(25)34)35-30(31(37)39)36-32(40)38(21-23-12-6-3-7-13-23)19-18-22-10-4-2-5-11-22/h2-17,20,30H,18-19,21H2,1H3,(H,36,40).

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

1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea has a molecular weight of 587.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 59714259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).