S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine

C30H39N3S — CID 174197754

About S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine

S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine (PubChem CID 174197754) has the molecular formula C30H39N3S and a molecular weight of 473.73 g/mol. Its IUPAC name is S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine
• PubChem CID: 174197754
• Molecular Formula: C30H39N3S
• Molecular Weight: 473.73 g/mol
• Exact Mass: 473.29
• IUPAC Name: S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine
• SMILES: C=CCCC(C=C)N1Cc2cc(CCC3CCCCN3Cc3ccc(SN)cc3)ccc2C1=C
• InChI: InChI=1S/C30H39N3S/c1-4-6-9-27(5-2)33-22-26-20-24(14-18-30(26)23(33)3)11-15-28-10-7-8-19-32(28)21-25-12-16-29(34-31)17-13-25/h4-5,12-14,16-18,20,27-28H,1-3,6-11,15,19,21-22,31H2
• InChIKey: ODBWBFDQJLNXMT-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.73
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine?

The IUPAC name of S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine (CID 174197754) is S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine.

What is the SMILES notation for S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine?

The canonical SMILES for S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine is C=CCCC(C=C)N1Cc2cc(CCC3CCCCN3Cc3ccc(SN)cc3)ccc2C1=C.

What is the InChIKey of S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine?

The InChIKey is ODBWBFDQJLNXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3S/c1-4-6-9-27(5-2)33-22-26-20-24(14-18-30(26)23(33)3)11-15-28-10-7-8-19-32(28)21-25-12-16-29(34-31)17-13-25/h4-5,12-14,16-18,20,27-28H,1-3,6-11,15,19,21-22,31H2.

What are the key properties of S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine?

S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine has a molecular weight of 473.73 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[[2-[2-(2-hepta-1,6-dien-3-yl-1-methylidene-3H-isoindol-5-yl)ethyl]piperidin-1-yl]methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 174197754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).