1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C₁₅H₁₈ClIN₄O₂S — CID 111363222

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111363222) has the molecular formula C₁₅H₁₈ClIN₄O₂S and a molecular weight of 480.76 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111363222
• Molecular Formula: C₁₅H₁₈ClIN₄O₂S
• Molecular Weight: 480.76 g/mol
• Exact Mass: 479.99
• IUPAC Name: 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Cl)s1.I
• InChI: InChI=1S/C15H17ClN4O2S.HI/c1-17-15(19(2)10-13-6-7-14(16)23-13)18-9-11-4-3-5-12(8-11)20(21)22;/h3-8H,9-10H2,1-2H3,(H,17,18);1H
• InChIKey: VPMHSGOIPNDBMY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 70.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.76
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111363222) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Cl)s1.I.

What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is VPMHSGOIPNDBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S.HI/c1-17-15(19(2)10-13-6-7-14(16)23-13)18-9-11-4-3-5-12(8-11)20(21)22;/h3-8H,9-10H2,1-2H3,(H,17,18);1H.

What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 480.76 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111363222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111363222 — identifiers, structure, computed properties (public domain)

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