1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

C21H24N2OS3 — CID 18291243

About 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 18291243) has the molecular formula C21H24N2OS3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• PubChem CID: 18291243
• Molecular Formula: C21H24N2OS3
• Molecular Weight: 416.64 g/mol
• Exact Mass: 416.11
• IUPAC Name: 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• SMILES: CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C21H24N2OS3/c1-13(18(24)21-10-14-7-15(11-21)9-16(8-14)12-21)26-19-22-23(20(25)27-19)17-5-3-2-4-6-17/h2-6,13-16H,7-12H2,1H3
• InChIKey: KHZPEHGZWGWXDO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 34.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
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 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?

The IUPAC name of 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (CID 18291243) is 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

What is the SMILES notation for 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?

The canonical SMILES for 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?

The InChIKey is KHZPEHGZWGWXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS3/c1-13(18(24)21-10-14-7-15(11-21)9-16(8-14)12-21)26-19-22-23(20(25)27-19)17-5-3-2-4-6-17/h2-6,13-16H,7-12H2,1H3.

What are the key properties of 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?

1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 416.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 18291243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).