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

C26H24Cl2N4O2S — CID 59714391

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]thiourea (PubChem CID 59714391) has the molecular formula C26H24Cl2N4O2S and a molecular weight of 527.48 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-methoxyphenyl)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-methoxyphenyl)ethyl]thiourea
• PubChem CID: 59714391
• Molecular Formula: C26H24Cl2N4O2S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 526.10
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]thiourea
• SMILES: COc1ccccc1CCNC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C26H24Cl2N4O2S/c1-32-21-12-11-17(27)15-19(21)23(18-8-4-5-9-20(18)28)30-24(25(32)33)31-26(35)29-14-13-16-7-3-6-10-22(16)34-2/h3-12,15,24H,13-14H2,1-2H3,(H2,29,31,35)
• InChIKey: FRZMVYJRBNYOEA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 65.96 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	4.85
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-methoxyphenyl)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-methoxyphenyl)ethyl]thiourea (CID 59714391) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)ethyl]thiourea is COc1ccccc1CCNC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O.

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

The InChIKey is FRZMVYJRBNYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2S/c1-32-21-12-11-17(27)15-19(21)23(18-8-4-5-9-20(18)28)30-24(25(32)33)31-26(35)29-14-13-16-7-3-6-10-22(16)34-2/h3-12,15,24H,13-14H2,1-2H3,(H2,29,31,35).

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-methoxyphenyl)ethyl]thiourea?

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]thiourea has a molecular weight of 527.48 g/mol, XLogP of 4.85, 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-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 59714391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).