(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide

C15H18FN3OS3 — CID 8882622

About (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide

(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide (PubChem CID 8882622) has the molecular formula C15H18FN3OS3 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
• PubChem CID: 8882622
• Molecular Formula: C15H18FN3OS3
• Molecular Weight: 371.53 g/mol
• Exact Mass: 371.06
• IUPAC Name: (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@H](C)Sc1nn(-c2ccc(F)cc2)c(=S)s1
• InChI: InChI=1S/C15H18FN3OS3/c1-9(2)8-17-13(20)10(3)22-14-18-19(15(21)23-14)12-6-4-11(16)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,20)/t10-/m0/s1
• InChIKey: UXQMPXVMJUNCOU-JTQLQIEISA-N
• XLogP: 4.06
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.53
LogP ≤ 5	4.06
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 (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide (CID 8882622) is (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)Sc1nn(-c2ccc(F)cc2)c(=S)s1.

What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide?

The InChIKey is UXQMPXVMJUNCOU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18FN3OS3/c1-9(2)8-17-13(20)10(3)22-14-18-19(15(21)23-14)12-6-4-11(16)5-7-12/h4-7,9-10H,8H2,1-3H3,(H,17,20)/t10-/m0/s1.

What are the key properties of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide?

(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide has a molecular weight of 371.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 8882622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).