N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C21H21FN4O2S2 — CID 24552060

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 24552060) has the molecular formula C21H21FN4O2S2 and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 24552060
• Molecular Formula: C21H21FN4O2S2
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.11
• IUPAC Name: N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCSc3ccc(F)cc32)cc1
• InChI: InChI=1S/C21H21FN4O2S2/c1-28-15-5-2-13(3-6-15)20-24-25-21(29)26(20)10-8-19(27)23-17-9-11-30-18-7-4-14(22)12-16(17)18/h2-7,12,17H,8-11H2,1H3,(H,23,27)(H,25,29)
• InChIKey: KAHHCXQHOBEBDB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.50
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 N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 24552060) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCSc3ccc(F)cc32)cc1.

What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is KAHHCXQHOBEBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S2/c1-28-15-5-2-13(3-6-15)20-24-25-21(29)26(20)10-8-19(27)23-17-9-11-30-18-7-4-14(22)12-16(17)18/h2-7,12,17H,8-11H2,1H3,(H,23,27)(H,25,29).

What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 444.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24552060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).