3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea

C24H20Cl2N4OS — CID 59714002

About 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea (PubChem CID 59714002) has the molecular formula C24H20Cl2N4OS and a molecular weight of 483.42 g/mol. Its IUPAC name is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea.

Molecular Properties

• Compound Name: 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
• PubChem CID: 59714002
• Molecular Formula: C24H20Cl2N4OS
• Molecular Weight: 483.42 g/mol
• Exact Mass: 482.07
• IUPAC Name: 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
• SMILES: CN(C(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1Cl
• InChI: InChI=1S/C24H20Cl2N4OS/c1-29-19-13-12-16(25)14-17(19)21(15-8-4-3-5-9-15)27-22(23(29)31)28-24(32)30(2)20-11-7-6-10-18(20)26/h3-14,22H,1-2H3,(H,28,32)
• InChIKey: VNIFAVSYZYYHQH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea?

The IUPAC name of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea (CID 59714002) is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea.

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

The canonical SMILES for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea is CN(C(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1Cl.

What is the InChIKey of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea?

The InChIKey is VNIFAVSYZYYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4OS/c1-29-19-13-12-16(25)14-17(19)21(15-8-4-3-5-9-15)27-22(23(29)31)28-24(32)30(2)20-11-7-6-10-18(20)26/h3-14,22H,1-2H3,(H,28,32).

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

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea has a molecular weight of 483.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 59714002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).