1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H19FN2OS3 — CID 7914200

About 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7914200) has the molecular formula C20H19FN2OS3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 7914200
• Molecular Formula: C20H19FN2OS3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.06
• IUPAC Name: 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC[C@@H](C)c1ccc(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)cc1
• InChI: InChI=1S/C20H19FN2OS3/c1-3-13(2)14-4-6-15(7-5-14)18(24)12-26-19-22-23(20(25)27-19)17-10-8-16(21)9-11-17/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
• InChIKey: SAUUUJJRFLMDDU-CYBMUJFWSA-N
• XLogP: 6.29
• TPSA: 34.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	6.29
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-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7914200) is 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC[C@@H](C)c1ccc(C(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)cc1.

What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is SAUUUJJRFLMDDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN2OS3/c1-3-13(2)14-4-6-15(7-5-14)18(24)12-26-19-22-23(20(25)27-19)17-10-8-16(21)9-11-17/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1.

What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 418.58 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7914200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).