1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C15H29IN4OS — CID 111402146

IUPAC1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCCCOCC(C)C.I
InChIInChI=1S/C15H28N4OS.HI/c1-5-16-15(17-7-6-8-20-10-12(2)3)18-9-14-13(4)19-11-21-14;/h11-12H,5-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyBYKZYZOBIXJYDG-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.19
Rot. Bonds9

About 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111402146) has the molecular formula C15H29IN4OS and a molecular weight of 440.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111402146
Molecular FormulaC15H29IN4OS
Molecular Weight440.40 g/mol
Exact Mass440.11
IUPAC Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCCCOCC(C)C.I
InChIInChI=1S/C15H28N4OS.HI/c1-5-16-15(17-7-6-8-20-10-12(2)3)18-9-14-13(4)19-11-21-14;/h11-12H,5-10H2,1-4H3,(H2,16,17,18);1H
InChIKeyBYKZYZOBIXJYDG-UHFFFAOYSA-N
XLogP3.19
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.19
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-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111406475
1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111628755
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111871492
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111609021
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111247047
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111609022
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111402146) is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1scnc1C)NCCCOCC(C)C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is BYKZYZOBIXJYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS.HI/c1-5-16-15(17-7-6-8-20-10-12(2)3)18-9-14-13(4)19-11-21-14;/h11-12H,5-10H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 440.40 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111402146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).