1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea

C29H25BrFN5OS — CID 10240014

About 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea

1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea (PubChem CID 10240014) has the molecular formula C29H25BrFN5OS and a molecular weight of 590.52 g/mol. Its IUPAC name is 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea.

Molecular Properties

• Compound Name: 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea
• PubChem CID: 10240014
• Molecular Formula: C29H25BrFN5OS
• Molecular Weight: 590.52 g/mol
• Exact Mass: 589.09
• IUPAC Name: 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea
• SMILES: CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3F)c3cc(Br)ccc3N(C)C2=O)c2ccccc12
• InChI: InChI=1S/C29H25BrFN5OS/c1-35(2)24-15-13-23(18-8-4-5-9-19(18)24)32-29(38)34-27-28(37)36(3)25-14-12-17(30)16-21(25)26(33-27)20-10-6-7-11-22(20)31/h4-16,27H,1-3H3,(H2,32,34,38)
• InChIKey: XQZSKDTZSZZVDG-UHFFFAOYSA-N
• XLogP: 5.93
• 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	590.52
LogP ≤ 5	5.93
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-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea?

The IUPAC name of 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea (CID 10240014) is 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea.

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

The canonical SMILES for 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea is CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3F)c3cc(Br)ccc3N(C)C2=O)c2ccccc12.

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

The InChIKey is XQZSKDTZSZZVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFN5OS/c1-35(2)24-15-13-23(18-8-4-5-9-19(18)24)32-29(38)34-27-28(37)36(3)25-14-12-17(30)16-21(25)26(33-27)20-10-6-7-11-22(20)31/h4-16,27H,1-3H3,(H2,32,34,38).

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

1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea has a molecular weight of 590.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea is sourced from PubChem (CID 10240014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).