1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H31IN4OS — CID 111146652

IUPAC1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCSc1ccc(C)cc1.I
InChIInChI=1S/C19H30N4OS.HI/c1-3-20-19(21-11-5-14-23-13-4-6-18(23)24)22-12-15-25-17-9-7-16(2)8-10-17;/h7-10H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVTAUQTWHEOWVGQ-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.27
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146652) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146652
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCSc1ccc(C)cc1.I
InChIInChI=1S/C19H30N4OS.HI/c1-3-20-19(21-11-5-14-23-13-4-6-18(23)24)22-12-15-25-17-9-7-16(2)8-10-17;/h7-10H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVTAUQTWHEOWVGQ-UHFFFAOYSA-N
XLogP3.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.27
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-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146551
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111146700
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146908
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343534

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146652) is 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCSc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VTAUQTWHEOWVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-3-20-19(21-11-5-14-23-13-4-6-18(23)24)22-12-15-25-17-9-7-16(2)8-10-17;/h7-10H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).