N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide

C19H20N4O2S4 — CID 16542559

About N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide

N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 16542559) has the molecular formula C19H20N4O2S4 and a molecular weight of 464.66 g/mol. Its IUPAC name is N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
• PubChem CID: 16542559
• Molecular Formula: C19H20N4O2S4
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.05
• IUPAC Name: N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
• SMILES: CC(C)c1ccc(CSc2nnc(SCC(=O)NNC(=O)c3cccs3)s2)cc1
• InChI: InChI=1S/C19H20N4O2S4/c1-12(2)14-7-5-13(6-8-14)10-27-18-22-23-19(29-18)28-11-16(24)20-21-17(25)15-4-3-9-26-15/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: SMQYYWWKYPNBQJ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?

The IUPAC name of N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 16542559) is N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.

What is the SMILES notation for N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?

The canonical SMILES for N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is CC(C)c1ccc(CSc2nnc(SCC(=O)NNC(=O)c3cccs3)s2)cc1.

What is the InChIKey of N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?

The InChIKey is SMQYYWWKYPNBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S4/c1-12(2)14-7-5-13(6-8-14)10-27-18-22-23-19(29-18)28-11-16(24)20-21-17(25)15-4-3-9-26-15/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,25).

What are the key properties of N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?

N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 464.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 16542559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).