1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C18H28IN3O4S — CID 111142490

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111142490) has the molecular formula C18H28IN3O4S and a molecular weight of 509.41 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111142490
• Molecular Formula: C18H28IN3O4S
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.08
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)(C)c1ccc2c(c1)OCCO2)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C18H27N3O4S.HI/c1-18(2,13-4-5-15-16(10-13)25-8-7-24-15)12-20-17(19-3)21-14-6-9-26(22,23)11-14;/h4-5,10,14H,6-9,11-12H2,1-3H3,(H2,19,20,21);1H
• InChIKey: ZMICPKAABBKCNF-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111142490) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)(C)c1ccc2c(c1)OCCO2)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

The InChIKey is ZMICPKAABBKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S.HI/c1-18(2,13-4-5-15-16(10-13)25-8-7-24-15)12-20-17(19-3)21-14-6-9-26(22,23)11-14;/h4-5,10,14H,6-9,11-12H2,1-3H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 509.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111142490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).