2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C18H25IN4S — CID 111496099

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C18H24N4S.HI/c1-15(23-17-9-4-3-5-10-17)14-22-18(19-2)21-13-11-16-8-6-7-12-20-16;/h3-10,12,15H,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeySWYMCXBRFDGJJG-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.59
Rot. Bonds7

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111496099) has the molecular formula C18H25IN4S and a molecular weight of 456.40 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111496099
Molecular FormulaC18H25IN4S
Molecular Weight456.40 g/mol
Exact Mass456.08
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C18H24N4S.HI/c1-15(23-17-9-4-3-5-10-17)14-22-18(19-2)21-13-11-16-8-6-7-12-20-16;/h3-10,12,15H,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeySWYMCXBRFDGJJG-UHFFFAOYSA-N
XLogP3.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111677222
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111496171
1-(2,2-dicyclopropylethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500308
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193143
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194627
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111496099) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is SWYMCXBRFDGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S.HI/c1-15(23-17-9-4-3-5-10-17)14-22-18(19-2)21-13-11-16-8-6-7-12-20-16;/h3-10,12,15H,11,13-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 456.40 g/mol, XLogP of 3.59, 7 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-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111496099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).