2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C19H30IN7S — CID 111934600

About 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111934600) has the molecular formula C19H30IN7S and a molecular weight of 515.47 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111934600
• Molecular Formula: C19H30IN7S
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1csc(C)n1)NCc1ccc(N2CCN(C)CC2)nc1.I
• InChI: InChI=1S/C19H29N7S.HI/c1-15-24-17(14-27-15)6-7-21-19(20-2)23-13-16-4-5-18(22-12-16)26-10-8-25(3)9-11-26;/h4-5,12,14H,6-11,13H2,1-3H3,(H2,20,21,23);1H
• InChIKey: RTEQZKSQZNWMCM-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111934600) is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCc1ccc(N2CCN(C)CC2)nc1.I.

What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is RTEQZKSQZNWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7S.HI/c1-15-24-17(14-27-15)6-7-21-19(20-2)23-13-16-4-5-18(22-12-16)26-10-8-25(3)9-11-26;/h4-5,12,14H,6-11,13H2,1-3H3,(H2,20,21,23);1H.

What are the key properties of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111934600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).