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

C13H25IN4OS — CID 111524717

IUPAC1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCOC)NCc1ncc(C)s1.I
InChIInChI=1S/C13H24N4OS.HI/c1-11-9-16-12(19-11)10-17-13(14-2)15-7-5-4-6-8-18-3;/h9H,4-8,10H2,1-3H3,(H2,14,15,17);1H
InChIKeyIUYGAPLXCOHQIR-UHFFFAOYSA-N
MW412.34 g/mol
LogP2.55
Rot. Bonds8

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

1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111524717) has the molecular formula C13H25IN4OS and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111524717
Molecular FormulaC13H25IN4OS
Molecular Weight412.34 g/mol
Exact Mass412.08
IUPAC Name1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCCOC)NCc1ncc(C)s1.I
InChIInChI=1S/C13H24N4OS.HI/c1-11-9-16-12(19-11)10-17-13(14-2)15-7-5-4-6-8-18-3;/h9H,4-8,10H2,1-3H3,(H2,14,15,17);1H
InChIKeyIUYGAPLXCOHQIR-UHFFFAOYSA-N
XLogP2.55
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(4-ethoxybutyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522288
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524234
2-methyl-1-(7-methyloctyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512327
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519096
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111534395
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-[3-(4-chloro-2-methylphenoxy)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524305
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111519278

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111524717) is 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCCOC)NCc1ncc(C)s1.I.
What is the InChIKey of 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is IUYGAPLXCOHQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS.HI/c1-11-9-16-12(19-11)10-17-13(14-2)15-7-5-4-6-8-18-3;/h9H,4-8,10H2,1-3H3,(H2,14,15,17);1H.
What are the key properties of 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 412.34 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxypentyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).