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

C29H22Cl2N4OS — CID 59714302

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea (PubChem CID 59714302) has the molecular formula C29H22Cl2N4OS and a molecular weight of 545.50 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
• PubChem CID: 59714302
• Molecular Formula: C29H22Cl2N4OS
• Molecular Weight: 545.50 g/mol
• Exact Mass: 544.09
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
• SMILES: CN1C(=O)C(NC(=S)Nc2ccc(-c3ccccc3)cc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C29H22Cl2N4OS/c1-35-25-16-13-20(30)17-23(25)26(22-9-5-6-10-24(22)31)33-27(28(35)36)34-29(37)32-21-14-11-19(12-15-21)18-7-3-2-4-8-18/h2-17,27H,1H3,(H2,32,34,37)
• InChIKey: WSUYUOLVVXWWBC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
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-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea (CID 59714302) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea.

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

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea is CN1C(=O)C(NC(=S)Nc2ccc(-c3ccccc3)cc2)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-(4-phenylphenyl)thiourea?

The InChIKey is WSUYUOLVVXWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4OS/c1-35-25-16-13-20(30)17-23(25)26(22-9-5-6-10-24(22)31)33-27(28(35)36)34-29(37)32-21-14-11-19(12-15-21)18-7-3-2-4-8-18/h2-17,27H,1H3,(H2,32,34,37).

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea has a molecular weight of 545.50 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-(4-phenylphenyl)thiourea is sourced from PubChem (CID 59714302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).