2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide

C27H24N4O2S2 — CID 19318194

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide (PubChem CID 19318194) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
• PubChem CID: 19318194
• Molecular Formula: C27H24N4O2S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
• SMILES: COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1
• InChI: InChI=1S/C27H24N4O2S2/c1-33-24-13-6-5-12-23(24)31-27(34)30-21-10-7-11-22(18-21)35-25(19-8-3-2-4-9-19)26(32)29-20-14-16-28-17-15-20/h2-18,25H,1H3,(H,28,29,32)(H2,30,31,34)
• InChIKey: QISKBVXOMRMTFO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	6.37
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-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide?

The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide (CID 19318194) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide.

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

The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2ccncc2)c2ccccc2)c1.

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

The InChIKey is QISKBVXOMRMTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-33-24-13-6-5-12-23(24)31-27(34)30-21-10-7-11-22(18-21)35-25(19-8-3-2-4-9-19)26(32)29-20-14-16-28-17-15-20/h2-18,25H,1H3,(H,28,29,32)(H2,30,31,34).

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

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide has a molecular weight of 500.65 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide is sourced from PubChem (CID 19318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).