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

C26H24Cl2N4OS — CID 59714513

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea (PubChem CID 59714513) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
• PubChem CID: 59714513
• Molecular Formula: C26H24Cl2N4OS
• Molecular Weight: 511.48 g/mol
• Exact Mass: 510.10
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
• SMILES: CN1C(=O)C(NC(=S)NCCCc2ccccc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C26H24Cl2N4OS/c1-32-22-14-13-18(27)16-20(22)23(19-11-5-6-12-21(19)28)30-24(25(32)33)31-26(34)29-15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-14,16,24H,7,10,15H2,1H3,(H2,29,31,34)
• InChIKey: XOHXRYDAAVEQIN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenylpropyl)thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea (CID 59714513) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea.

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

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea is CN1C(=O)C(NC(=S)NCCCc2ccccc2)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-(3-phenylpropyl)thiourea?

The InChIKey is XOHXRYDAAVEQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-32-22-14-13-18(27)16-20(22)23(19-11-5-6-12-21(19)28)30-24(25(32)33)31-26(34)29-15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-14,16,24H,7,10,15H2,1H3,(H2,29,31,34).

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea has a molecular weight of 511.48 g/mol, XLogP of 5.23, 6 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-(3-phenylpropyl)thiourea is sourced from PubChem (CID 59714513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).