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

C22H16BrCl2N5OS — CID 59713574

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

1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea (PubChem CID 59713574) has the molecular formula C22H16BrCl2N5OS and a molecular weight of 549.28 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
• PubChem CID: 59713574
• Molecular Formula: C22H16BrCl2N5OS
• Molecular Weight: 549.28 g/mol
• Exact Mass: 546.96
• IUPAC Name: 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
• SMILES: CN1C(=O)C(NC(=S)Nc2ccc(Br)cn2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C22H16BrCl2N5OS/c1-30-17-8-7-13(24)10-15(17)19(14-4-2-3-5-16(14)25)28-20(21(30)31)29-22(32)27-18-9-6-12(23)11-26-18/h2-11,20H,1H3,(H2,26,27,29,32)
• InChIKey: HFNOKFLGMKLWSU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.28
LogP ≤ 5	5.28
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-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?

The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea (CID 59713574) is 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea.

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

The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea is CN1C(=O)C(NC(=S)Nc2ccc(Br)cn2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.

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

The InChIKey is HFNOKFLGMKLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N5OS/c1-30-17-8-7-13(24)10-15(17)19(14-4-2-3-5-16(14)25)28-20(21(30)31)29-22(32)27-18-9-6-12(23)11-26-18/h2-11,20H,1H3,(H2,26,27,29,32).

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

1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea has a molecular weight of 549.28 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea is sourced from PubChem (CID 59713574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).