2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C18H23IN6S — CID 111523855

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111523855) has the molecular formula C18H23IN6S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
• PubChem CID: 111523855
• Molecular Formula: C18H23IN6S
• Molecular Weight: 482.40 g/mol
• Exact Mass: 482.07
• IUPAC Name: 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1ccc2ccccc2n1)NCc1ncc(C)s1.I
• InChI: InChI=1S/C18H22N6S.HI/c1-13-11-22-17(25-13)12-23-18(19-2)21-10-9-20-16-8-7-14-5-3-4-6-15(14)24-16;/h3-8,11H,9-10,12H2,1-2H3,(H,20,24)(H2,19,21,23);1H
• InChIKey: GXXZSGGGNKYRDD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 74.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
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 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111523855) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ccc2ccccc2n1)NCc1ncc(C)s1.I.

What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?

The InChIKey is GXXZSGGGNKYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S.HI/c1-13-11-22-17(25-13)12-23-18(19-2)21-10-9-20-16-8-7-14-5-3-4-6-15(14)24-16;/h3-8,11H,9-10,12H2,1-2H3,(H,20,24)(H2,19,21,23);1H.

What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 482.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111523855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).