2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide

C23H22N4O2S2 — CID 19318211

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide (PubChem CID 19318211) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide
• PubChem CID: 19318211
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide
• SMILES: CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccccn3)c2)cc1
• InChI: InChI=1S/C23H22N4O2S2/c1-15(28)17-9-11-18(12-10-17)25-23(30)26-19-6-5-7-20(14-19)31-16(2)22(29)27-21-8-3-4-13-24-21/h3-14,16H,1-2H3,(H,24,27,29)(H2,25,26,30)
• InChIKey: DJBPHDKQCWSOLM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-pyridin-2-ylpropanamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide (CID 19318211) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccccn3)c2)cc1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide?

The InChIKey is DJBPHDKQCWSOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-15(28)17-9-11-18(12-10-17)25-23(30)26-19-6-5-7-20(14-19)31-16(2)22(29)27-21-8-3-4-13-24-21/h3-14,16H,1-2H3,(H,24,27,29)(H2,25,26,30).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide has a molecular weight of 450.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 19318211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).