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

C26H22Cl2F3N5OS — CID 59714021

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 59714021) has the molecular formula C26H22Cl2F3N5OS and a molecular weight of 580.46 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 59714021
• Molecular Formula: C26H22Cl2F3N5OS
• Molecular Weight: 580.46 g/mol
• Exact Mass: 579.09
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea
• SMILES: CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C26H22Cl2F3N5OS/c1-35(2)21-11-9-15(13-18(21)26(29,30)31)32-25(38)34-23-24(37)36(3)20-10-8-14(27)12-17(20)22(33-23)16-6-4-5-7-19(16)28/h4-13,23H,1-3H3,(H2,32,34,38)
• InChIKey: JZQQWBDCXNTTNG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.46
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea (CID 59714021) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)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-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea is CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)cc1C(F)(F)F.

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

The InChIKey is JZQQWBDCXNTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5OS/c1-35(2)21-11-9-15(13-18(21)26(29,30)31)32-25(38)34-23-24(37)36(3)20-10-8-14(27)12-17(20)22(33-23)16-6-4-5-7-19(16)28/h4-13,23H,1-3H3,(H2,32,34,38).

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 580.46 g/mol, XLogP of 6.20, 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-(dimethylamino)-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 59714021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).