N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C20H19N3OS3 — CID 43014609

About N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 43014609) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 43014609
• Molecular Formula: C20H19N3OS3
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.07
• IUPAC Name: N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H19N3OS3/c1-13(18(24)21-16-11-10-14-6-5-7-15(14)12-16)26-19-22-23(20(25)27-19)17-8-3-2-4-9-17/h2-4,8-13H,5-7H2,1H3,(H,21,24)
• InChIKey: XSSLXTKZLXAMFD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 43014609) is N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccc2c(c1)CCC2.

What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The InChIKey is XSSLXTKZLXAMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-13(18(24)21-16-11-10-14-6-5-7-15(14)12-16)26-19-22-23(20(25)27-19)17-8-3-2-4-9-17/h2-4,8-13H,5-7H2,1H3,(H,21,24).

What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 413.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 43014609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).