2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C26H25N3O4S2 — CID 19317185

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 19317185) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• PubChem CID: 19317185
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
• InChI: InChI=1S/C26H25N3O4S2/c1-16(30)18-6-8-19(9-7-18)28-26(34)29-20-4-3-5-22(14-20)35-17(2)25(31)27-21-10-11-23-24(15-21)33-13-12-32-23/h3-11,14-15,17H,12-13H2,1-2H3,(H,27,31)(H2,28,29,34)
• InChIKey: DNRBMQDUXYDPMJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
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 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 19317185) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The InChIKey is DNRBMQDUXYDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-16(30)18-6-8-19(9-7-18)28-26(34)29-20-4-3-5-22(14-20)35-17(2)25(31)27-21-10-11-23-24(15-21)33-13-12-32-23/h3-11,14-15,17H,12-13H2,1-2H3,(H,27,31)(H2,28,29,34).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 507.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 19317185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).