1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide

C20H30IN3O2S — CID 119132811

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide (PubChem CID 119132811) has the molecular formula C20H30IN3O2S and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
• PubChem CID: 119132811
• Molecular Formula: C20H30IN3O2S
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.11
• IUPAC Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
• SMILES: C=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCc2ccccc2C1.I
• InChI: InChI=1S/C20H29N3O2S.HI/c1-15(2)12-21-20(22-13-16-9-10-26(24,25)14-16)23-19-8-7-17-5-3-4-6-18(17)11-19;/h3-6,16,19H,1,7-14H2,2H3,(H2,21,22,23);1H
• InChIKey: IZOFWKAFBGHNRI-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide (CID 119132811) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide is C=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCc2ccccc2C1.I.

What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

The InChIKey is IZOFWKAFBGHNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S.HI/c1-15(2)12-21-20(22-13-16-9-10-26(24,25)14-16)23-19-8-7-17-5-3-4-6-18(17)11-19;/h3-6,16,19H,1,7-14H2,2H3,(H2,21,22,23);1H.

What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide?

1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 119132811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).