2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

C13H28N4S — CID 111343695

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(/NCCCCN1CCCC1)NCCSC
InChIInChI=1S/C13H28N4S/c1-14-13(16-8-12-18-2)15-7-3-4-9-17-10-5-6-11-17/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyJVPNUZIEPVKLCI-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.39
Rot. Bonds8

About 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111343695) has the molecular formula C13H28N4S and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111343695
Molecular FormulaC13H28N4S
Molecular Weight272.46 g/mol
Exact Mass272.20
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(/NCCCCN1CCCC1)NCCSC
InChIInChI=1S/C13H28N4S/c1-14-13(16-8-12-18-2)15-7-3-4-9-17-10-5-6-11-17/h3-12H2,1-2H3,(H2,14,15,16)
InChIKeyJVPNUZIEPVKLCI-UHFFFAOYSA-N
XLogP1.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.39
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'}

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Related Compounds

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787582
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836
1-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111611597
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987
2-methyl-1-prop-2-enyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110980497
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111343695) is 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(/NCCCCN1CCCC1)NCCSC.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is JVPNUZIEPVKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S/c1-14-13(16-8-12-18-2)15-7-3-4-9-17-10-5-6-11-17/h3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 272.46 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111343695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).