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

C18H30IN3O4S — CID 111835068

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

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111835068) has the molecular formula C18H30IN3O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111835068
• Molecular Formula: C18H30IN3O4S
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.10
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)(C)c1ccc(OC)c(OC)c1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C18H29N3O4S.HI/c1-18(2,13-6-7-15(24-4)16(10-13)25-5)12-20-17(19-3)21-14-8-9-26(22,23)11-14;/h6-7,10,14H,8-9,11-12H2,1-5H3,(H2,19,20,21);1H
• InChIKey: XIGUHLZGVWVDLY-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	1.95
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-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111835068) is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)(C)c1ccc(OC)c(OC)c1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is XIGUHLZGVWVDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.HI/c1-18(2,13-6-7-15(24-4)16(10-13)25-5)12-20-17(19-3)21-14-8-9-26(22,23)11-14;/h6-7,10,14H,8-9,11-12H2,1-5H3,(H2,19,20,21);1H.

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

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111835068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).