1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine

C17H36N4S — CID 111609892

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/CC(C)(C)SC)NCC)CC1
InChIInChI=1S/C17H36N4S/c1-6-10-21-11-8-15(9-12-21)13-19-16(18-7-2)20-14-17(3,4)22-5/h15H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyLUCOXJSQQBWYHM-UHFFFAOYSA-N
MW328.57 g/mol
LogP2.81
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111609892) has the molecular formula C17H36N4S and a molecular weight of 328.57 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111609892
Molecular FormulaC17H36N4S
Molecular Weight328.57 g/mol
Exact Mass328.27
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/CC(C)(C)SC)NCC)CC1
InChIInChI=1S/C17H36N4S/c1-6-10-21-11-8-15(9-12-21)13-19-16(18-7-2)20-14-17(3,4)22-5/h15H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyLUCOXJSQQBWYHM-UHFFFAOYSA-N
XLogP2.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 52.81
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'}

Analyze 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611396
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111609756
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111610194
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111671471
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111611486
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111313642
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111610914
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872071
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111609892) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/CC(C)(C)SC)NCC)CC1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is LUCOXJSQQBWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4S/c1-6-10-21-11-8-15(9-12-21)13-19-16(18-7-2)20-14-17(3,4)22-5/h15H,6-14H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 328.57 g/mol, XLogP of 2.81, 8 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-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111609892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).