1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H31ClIN5OS — CID 111372278

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111372278) has the molecular formula C22H31ClIN5OS and a molecular weight of 575.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111372278
• Molecular Formula: C22H31ClIN5OS
• Molecular Weight: 575.95 g/mol
• Exact Mass: 575.10
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCSc1ccc(Cl)cc1)NCc1ccc(N2CC(C)OC(C)C2)nc1.I
• InChI: InChI=1S/C22H30ClN5OS.HI/c1-16-14-28(15-17(2)29-16)21-9-4-18(12-26-21)13-27-22(24-3)25-10-11-30-20-7-5-19(23)6-8-20;/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,24,25,27);1H
• InChIKey: QOLXDNKHMCQCGU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.95
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111372278) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCSc1ccc(Cl)cc1)NCc1ccc(N2CC(C)OC(C)C2)nc1.I.

What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is QOLXDNKHMCQCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5OS.HI/c1-16-14-28(15-17(2)29-16)21-9-4-18(12-26-21)13-27-22(24-3)25-10-11-30-20-7-5-19(23)6-8-20;/h4-9,12,16-17H,10-11,13-15H2,1-3H3,(H2,24,25,27);1H.

What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 575.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111372278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).