1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine

C14H30N4S — CID 111345869

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)N1CCCC1)NCCSC
InChIInChI=1S/C14H30N4S/c1-4-13(18-9-6-7-10-18)12-17-14(15-5-2)16-8-11-19-3/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyFPBIMPZFRPXWEY-UHFFFAOYSA-N
MW286.49 g/mol
LogP1.78
Rot. Bonds8

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

1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111345869) has the molecular formula C14H30N4S and a molecular weight of 286.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111345869
Molecular FormulaC14H30N4S
Molecular Weight286.49 g/mol
Exact Mass286.22
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)N1CCCC1)NCCSC
InChIInChI=1S/C14H30N4S/c1-4-13(18-9-6-7-10-18)12-17-14(15-5-2)16-8-11-19-3/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyFPBIMPZFRPXWEY-UHFFFAOYSA-N
XLogP1.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 51.78
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-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111346065
tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884343
1-(4-ethoxybutyl)-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111944330
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111392831
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343669
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111652150
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111214604
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-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111345869) is 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CC(CC)N1CCCC1)NCCSC.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is FPBIMPZFRPXWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4S/c1-4-13(18-9-6-7-10-18)12-17-14(15-5-2)16-8-11-19-3/h13H,4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 286.49 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111345869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).