1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea

C31H24N6OS — CID 52935909

About 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea

1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea (PubChem CID 52935909) has the molecular formula C31H24N6OS and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea.

Molecular Properties

• Compound Name: 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea
• PubChem CID: 52935909
• Molecular Formula: C31H24N6OS
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea
• SMILES: Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=S)Nc1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H24N6OS/c1-20-35-36-30-29(33-27(21-10-4-2-5-11-21)25-14-8-9-15-26(25)37(20)30)34-31(39)32-24-18-16-23(17-19-24)28(38)22-12-6-3-7-13-22/h2-19,29H,1H3,(H2,32,34,39)
• InChIKey: DXONYAQIDVGIPD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea?

The IUPAC name of 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea (CID 52935909) is 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea.

What is the SMILES notation for 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea?

The canonical SMILES for 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=S)Nc1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea?

The InChIKey is DXONYAQIDVGIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6OS/c1-20-35-36-30-29(33-27(21-10-4-2-5-11-21)25-14-8-9-15-26(25)37(20)30)34-31(39)32-24-18-16-23(17-19-24)28(38)22-12-6-3-7-13-22/h2-19,29H,1H3,(H2,32,34,39).

What are the key properties of 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea?

1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea has a molecular weight of 528.64 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea is sourced from PubChem (CID 52935909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).