1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C16H25IN4O4S2 — CID 111766716

About 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111766716) has the molecular formula C16H25IN4O4S2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111766716
• Molecular Formula: C16H25IN4O4S2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.04
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CSCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C16H24N4O4S2.HI/c1-25-9-2-8-17-16(19-14-7-10-26(23,24)12-14)18-11-13-3-5-15(6-4-13)20(21)22;/h3-6,14H,2,7-12H2,1H3,(H2,17,18,19);1H
• InChIKey: XMWQKCHSRBPJAU-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111766716) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CSCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is XMWQKCHSRBPJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2.HI/c1-25-9-2-8-17-16(19-14-7-10-26(23,24)12-14)18-11-13-3-5-15(6-4-13)20(21)22;/h3-6,14H,2,7-12H2,1H3,(H2,17,18,19);1H.

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

1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111766716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).