3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

C20H19F3N2O2S4 — CID 6733203

About 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6733203) has the molecular formula C20H19F3N2O2S4 and a molecular weight of 504.65 g/mol. Its IUPAC name is 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

• Compound Name: 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
• PubChem CID: 6733203
• Molecular Formula: C20H19F3N2O2S4
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.03
• IUPAC Name: 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
• SMILES: CSc1sc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)c2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C20H19F3N2O2S4/c1-28-18-14-13(3-2-8-19(14)29-9-10-30-19)15(31-18)17(27)25-24-16(26)11-4-6-12(7-5-11)20(21,22)23/h4-7H,2-3,8-10H2,1H3,(H,24,26)(H,25,27)
• InChIKey: NXJNBDZMKWYJLU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The IUPAC name of 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6733203) is 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

What is the SMILES notation for 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The canonical SMILES for 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)c2c1C1(CCC2)SCCS1.

What is the InChIKey of 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The InChIKey is NXJNBDZMKWYJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S4/c1-28-18-14-13(3-2-8-19(14)29-9-10-30-19)15(31-18)17(27)25-24-16(26)11-4-6-12(7-5-11)20(21,22)23/h4-7H,2-3,8-10H2,1H3,(H,24,26)(H,25,27).

What are the key properties of 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 504.65 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6733203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).