2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C20H29IN4S — CID 111360514

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111360514) has the molecular formula C20H29IN4S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111360514
• Molecular Formula: C20H29IN4S
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.12
• IUPAC Name: 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1ccccc1C.I
• InChI: InChI=1S/C20H28N4S.HI/c1-15-8-3-4-9-16(15)14-23-20(21-2)22-13-7-12-19-24-17-10-5-6-11-18(17)25-19;/h3-4,8-9H,5-7,10-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: ZEOCFWBBTYDHBH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111360514) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1ccccc1C.I.

What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZEOCFWBBTYDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.HI/c1-15-8-3-4-9-16(15)14-23-20(21-2)22-13-7-12-19-24-17-10-5-6-11-18(17)25-19;/h3-4,8-9H,5-7,10-14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?

2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111360514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).