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

C18H38N4S — CID 111609756

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCCCN1CCC(C)CC1
InChIInChI=1S/C18H38N4S/c1-6-19-17(21-15-18(3,4)23-5)20-11-7-8-12-22-13-9-16(2)10-14-22/h16H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyTZGQZQPHSMDDAG-UHFFFAOYSA-N
MW342.60 g/mol
LogP3.20
Rot. Bonds9

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

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111609756) has the molecular formula C18H38N4S and a molecular weight of 342.60 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111609756
Molecular FormulaC18H38N4S
Molecular Weight342.60 g/mol
Exact Mass342.28
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCCCN1CCC(C)CC1
InChIInChI=1S/C18H38N4S/c1-6-19-17(21-15-18(3,4)23-5)20-11-7-8-12-22-13-9-16(2)10-14-22/h16H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyTZGQZQPHSMDDAG-UHFFFAOYSA-N
XLogP3.20
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 53.20
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'}

Analyze 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]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

2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387254
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-propylpiperidin-4-yl)methyl]guanidine
CID 111609892
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111611486
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111393165
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111387565
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387906
1-[3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111611725
1-tert-butyl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 110964961
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610322

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine (CID 111609756) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\CC(C)(C)SC)NCCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is TZGQZQPHSMDDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4S/c1-6-19-17(21-15-18(3,4)23-5)20-11-7-8-12-22-13-9-16(2)10-14-22/h16H,6-15H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 342.60 g/mol, XLogP of 3.20, 9 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-[4-(4-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111609756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).