2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide

C31H26N4O2S2 — CID 19318279

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide (PubChem CID 19318279) has the molecular formula C31H26N4O2S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
• PubChem CID: 19318279
• Molecular Formula: C31H26N4O2S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.15
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4cc[nH]c4c3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C31H26N4O2S2/c1-20(36)21-10-13-24(14-11-21)34-31(38)35-25-8-5-9-27(18-25)39-29(23-6-3-2-4-7-23)30(37)33-26-15-12-22-16-17-32-28(22)19-26/h2-19,29,32H,1H3,(H,33,37)(H2,34,35,38)
• InChIKey: RECAECPIFSAOGZ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 86.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
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 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide (CID 19318279) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C(=O)Nc3ccc4cc[nH]c4c3)c3ccccc3)c2)cc1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide?

The InChIKey is RECAECPIFSAOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2S2/c1-20(36)21-10-13-24(14-11-21)34-31(38)35-25-8-5-9-27(18-25)39-29(23-6-3-2-4-7-23)30(37)33-26-15-12-22-16-17-32-28(22)19-26/h2-19,29,32H,1H3,(H,33,37)(H2,34,35,38).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide has a molecular weight of 550.71 g/mol, XLogP of 7.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1H-indol-6-yl)-2-phenylacetamide is sourced from PubChem (CID 19318279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).