1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C19H33IN4S — CID 111786266

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C19H32N4S.HI/c1-3-23-14-10-17(11-15-23)9-12-21-19(20-2)22-13-16-24-18-7-5-4-6-8-18;/h4-8,17H,3,9-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyYYMXFRZTINTJAX-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.68
Rot. Bonds8

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111786266) has the molecular formula C19H33IN4S and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111786266
Molecular FormulaC19H33IN4S
Molecular Weight476.47 g/mol
Exact Mass476.15
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C19H32N4S.HI/c1-3-23-14-10-17(11-15-23)9-12-21-19(20-2)22-13-16-24-18-7-5-4-6-8-18;/h4-8,17H,3,9-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyYYMXFRZTINTJAX-UHFFFAOYSA-N
XLogP3.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.68
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-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111785961
1-[(2-chlorophenyl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111781570
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783758
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786344
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111782570
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111781367
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111785300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111786266) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN1CCC(CCN/C(=N/C)NCCSc2ccccc2)CC1.I.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is YYMXFRZTINTJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S.HI/c1-3-23-14-10-17(11-15-23)9-12-21-19(20-2)22-13-16-24-18-7-5-4-6-8-18;/h4-8,17H,3,9-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 476.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111786266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).