2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide

C15H26IN3S — CID 111226066

IUPAC2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCSCc1ccc(C)cc1.I
InChIInChI=1S/C15H25N3S.HI/c1-4-9-17-15(16-3)18-10-11-19-12-14-7-5-13(2)6-8-14;/h5-8H,4,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyHMOPAAORKDYBIX-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.42
Rot. Bonds7

About 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide

2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide (PubChem CID 111226066) has the molecular formula C15H26IN3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide
PubChem CID111226066
Molecular FormulaC15H26IN3S
Molecular Weight407.37 g/mol
Exact Mass407.09
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCSCc1ccc(C)cc1.I
InChIInChI=1S/C15H25N3S.HI/c1-4-9-17-15(16-3)18-10-11-19-12-14-7-5-13(2)6-8-14;/h5-8H,4,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyHMOPAAORKDYBIX-UHFFFAOYSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 110941896
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376896
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138475
N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634062
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929258
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954812
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783177

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide (CID 111226066) is 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCCSCc1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide?
The InChIKey is HMOPAAORKDYBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S.HI/c1-4-9-17-15(16-3)18-10-11-19-12-14-7-5-13(2)6-8-14;/h5-8H,4,9-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide has a molecular weight of 407.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111226066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).