1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C15H33IN4S — CID 111343670

IUPAC1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NCCSC.I
InChIInChI=1S/C15H32N4S.HI/c1-5-16-15(17-8-11-20-4)18-12-14(13(2)3)19-9-6-7-10-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyGVDUOBHXCMEAAG-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.64
Rot. Bonds8

About 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111343670) has the molecular formula C15H33IN4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111343670
Molecular FormulaC15H33IN4S
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NCCSC.I
InChIInChI=1S/C15H32N4S.HI/c1-5-16-15(17-8-11-20-4)18-12-14(13(2)3)19-9-6-7-10-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyGVDUOBHXCMEAAG-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.64
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-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111345869
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111346065
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937117
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343669
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111343670) is 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCCC1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is GVDUOBHXCMEAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S.HI/c1-5-16-15(17-8-11-20-4)18-12-14(13(2)3)19-9-6-7-10-19;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 428.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).