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

C25H22Cl3N5OS — CID 10128822

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea (PubChem CID 10128822) has the molecular formula C25H22Cl3N5OS and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
• PubChem CID: 10128822
• Molecular Formula: C25H22Cl3N5OS
• Molecular Weight: 546.91 g/mol
• Exact Mass: 545.06
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
• SMILES: CN(C)c1cc(Cl)ccc1NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C25H22Cl3N5OS/c1-32(2)21-13-15(27)8-10-19(21)29-25(35)31-23-24(34)33(3)20-11-9-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)28/h4-13,23H,1-3H3,(H2,29,31,35)
• InChIKey: RLNIYJQEQZMRNR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.91
LogP ≤ 5	5.84
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-[4-chloro-2-(dimethylamino)phenyl]thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea (CID 10128822) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea.

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

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea is CN(C)c1cc(Cl)ccc1NC(=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-[4-chloro-2-(dimethylamino)phenyl]thiourea?

The InChIKey is RLNIYJQEQZMRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N5OS/c1-32(2)21-13-15(27)8-10-19(21)29-25(35)31-23-24(34)33(3)20-11-9-14(26)12-17(20)22(30-23)16-6-4-5-7-18(16)28/h4-13,23H,1-3H3,(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-[4-chloro-2-(dimethylamino)phenyl]thiourea?

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea has a molecular weight of 546.91 g/mol, XLogP of 5.84, 4 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-[4-chloro-2-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 10128822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).