1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine

C16H34N4S — CID 111611396

IUPAC1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC1CCCN(CC)C1
InChIInChI=1S/C16H34N4S/c1-6-17-15(19-13-16(3,4)21-5)18-11-14-9-8-10-20(7-2)12-14/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyABDDEPDRSIUWBN-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.41
Rot. Bonds7

About 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111611396) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111611396
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC Name1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC1CCCN(CC)C1
InChIInChI=1S/C16H34N4S/c1-6-17-15(19-13-16(3,4)21-5)18-11-14-9-8-10-20(7-2)12-14/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyABDDEPDRSIUWBN-UHFFFAOYSA-N
XLogP2.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111609892
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111610914
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111610194
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine
CID 110937506
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941381
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937505
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375024
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111177225
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851527
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111609942
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111678497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111611396) is 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)(C)SC)NCC1CCCN(CC)C1.
What is the InChIKey of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is ABDDEPDRSIUWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-6-17-15(19-13-16(3,4)21-5)18-11-14-9-8-10-20(7-2)12-14/h14H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 314.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111611396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).