1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C17H29IN4S — CID 111261454

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCSc1ccccc1.I
InChIInChI=1S/C17H28N4S.HI/c1-3-21-12-7-8-15(21)14-20-17(18-2)19-11-13-22-16-9-5-4-6-10-16;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyCUEKTTRWSKGLBO-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.05
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111261454) has the molecular formula C17H29IN4S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111261454
Molecular FormulaC17H29IN4S
Molecular Weight448.42 g/mol
Exact Mass448.12
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCSc1ccccc1.I
InChIInChI=1S/C17H28N4S.HI/c1-3-21-12-7-8-15(21)14-20-17(18-2)19-11-13-22-16-9-5-4-6-10-16;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyCUEKTTRWSKGLBO-UHFFFAOYSA-N
XLogP3.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.05
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262448
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262170
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111262449
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111261939
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111786266
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111261062
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111261674
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262556
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111261454) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCSc1ccccc1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is CUEKTTRWSKGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S.HI/c1-3-21-12-7-8-15(21)14-20-17(18-2)19-11-13-22-16-9-5-4-6-10-16;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111261454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).