2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C19H29IN4S2 — CID 111892674

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111892674) has the molecular formula C19H29IN4S2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111892674
• Molecular Formula: C19H29IN4S2
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.09
• IUPAC Name: 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1sccc1C)NCC1CCN(Cc2cccs2)CC1.I
• InChI: InChI=1S/C19H28N4S2.HI/c1-15-7-11-25-18(15)13-22-19(20-2)21-12-16-5-8-23(9-6-16)14-17-4-3-10-24-17;/h3-4,7,10-11,16H,5-6,8-9,12-14H2,1-2H3,(H2,20,21,22);1H
• InChIKey: KQRSKJGOOPISBG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111892674) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1sccc1C)NCC1CCN(Cc2cccs2)CC1.I.

What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is KQRSKJGOOPISBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S2.HI/c1-15-7-11-25-18(15)13-22-19(20-2)21-12-16-5-8-23(9-6-16)14-17-4-3-10-24-17;/h3-4,7,10-11,16H,5-6,8-9,12-14H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 504.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111892674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).