2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C17H30IN3OS — CID 111496127

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H29N3OS.HI/c1-14(2)21-12-8-11-19-17(18-4)20-13-15(3)22-16-9-6-5-7-10-16;/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyJGBDKJAROZHDNH-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.77
Rot. Bonds9

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111496127) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111496127
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H29N3OS.HI/c1-14(2)21-12-8-11-19-17(18-4)20-13-15(3)22-16-9-6-5-7-10-16;/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyJGBDKJAROZHDNH-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676655
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111496171
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677465
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246773
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111496127) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)C)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is JGBDKJAROZHDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-14(2)21-12-8-11-19-17(18-4)20-13-15(3)22-16-9-6-5-7-10-16;/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111496127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).