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

C26H24Cl2N4O2S — CID 59714250

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

1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-hydroxyethyl)thiourea (PubChem CID 59714250) has the molecular formula C26H24Cl2N4O2S and a molecular weight of 527.48 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-hydroxyethyl)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-hydroxyethyl)thiourea
• PubChem CID: 59714250
• Molecular Formula: C26H24Cl2N4O2S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 526.10
• IUPAC Name: 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-hydroxyethyl)thiourea
• SMILES: CN1C(=O)C(NC(=S)N(CCO)Cc2ccccc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C26H24Cl2N4O2S/c1-31-22-12-11-18(27)15-20(22)23(19-9-5-6-10-21(19)28)29-24(25(31)34)30-26(35)32(13-14-33)16-17-7-3-2-4-8-17/h2-12,15,24,33H,13-14,16H2,1H3,(H,30,35)
• InChIKey: LRUNVXVHTIFLFD-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	4.50
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-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-hydroxyethyl)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-hydroxyethyl)thiourea (CID 59714250) is 1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)thiourea is CN1C(=O)C(NC(=S)N(CCO)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-hydroxyethyl)thiourea?

The InChIKey is LRUNVXVHTIFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2S/c1-31-22-12-11-18(27)15-20(22)23(19-9-5-6-10-21(19)28)29-24(25(31)34)30-26(35)32(13-14-33)16-17-7-3-2-4-8-17/h2-12,15,24,33H,13-14,16H2,1H3,(H,30,35).

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-hydroxyethyl)thiourea?

1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-hydroxyethyl)thiourea has a molecular weight of 527.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-hydroxyethyl)thiourea is sourced from PubChem (CID 59714250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).