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

C16H34N4S — CID 111610914

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCN1CCCC(C)C1
InChIInChI=1S/C16H34N4S/c1-6-17-15(19-13-16(3,4)21-5)18-9-11-20-10-7-8-14(2)12-20/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeySUFSOISBCLUJMF-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.41
Rot. Bonds7

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

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111610914) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
PubChem CID111610914
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCN1CCCC(C)C1
InChIInChI=1S/C16H34N4S/c1-6-17-15(19-13-16(3,4)21-5)18-9-11-20-10-7-8-14(2)12-20/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeySUFSOISBCLUJMF-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

2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111869894
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111658122
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111611486
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611396
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188128
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111609892
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (CID 111610914) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is CCN/C(=N\CC(C)(C)SC)NCCN1CCCC(C)C1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is SUFSOISBCLUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-6-17-15(19-13-16(3,4)21-5)18-9-11-20-10-7-8-14(2)12-20/h14H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]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-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111610914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).