1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide

C14H24IN3OS — CID 111763420

IUPAC1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C14H23N3OS.HI/c1-3-9-16-14(15-2)17-10-11-19(18)12-13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyRIFDCEMZEYQHIP-UHFFFAOYSA-N
MW409.34 g/mol
LogP2.13
Rot. Bonds7

About 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111763420) has the molecular formula C14H24IN3OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111763420
Molecular FormulaC14H24IN3OS
Molecular Weight409.34 g/mol
Exact Mass409.07
IUPAC Name1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C14H23N3OS.HI/c1-3-9-16-14(15-2)17-10-11-19(18)12-13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyRIFDCEMZEYQHIP-UHFFFAOYSA-N
XLogP2.13
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766958
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020
1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766631
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765598
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841
N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119135676
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide (CID 111763420) is 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCCS(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is RIFDCEMZEYQHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.HI/c1-3-9-16-14(15-2)17-10-11-19(18)12-13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 409.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111763420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).