2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

C18H31N3OS — CID 111609378

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NCC(C)(C)SC
InChIInChI=1S/C18H31N3OS/c1-6-11-22-13-16-10-8-7-9-15(16)12-20-17(19-4)21-14-18(2,3)23-5/h7-10H,6,11-14H2,1-5H3,(H2,19,20,21)
InChIKeyDXESHRCGIDNGFK-UHFFFAOYSA-N
MW337.53 g/mol
LogP3.42
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 111609378) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID111609378
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NCC(C)(C)SC
InChIInChI=1S/C18H31N3OS/c1-6-11-22-13-16-10-8-7-9-15(16)12-20-17(19-4)21-14-18(2,3)23-5/h7-10H,6,11-14H2,1-5H3,(H2,19,20,21)
InChIKeyDXESHRCGIDNGFK-UHFFFAOYSA-N
XLogP3.42
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.42
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 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]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-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111611373
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111315332
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111609965
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110949964
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
CID 111609222
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111611550
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111611677
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 111609378) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1CN/C(=N/C)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is DXESHRCGIDNGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-6-11-22-13-16-10-8-7-9-15(16)12-20-17(19-4)21-14-18(2,3)23-5/h7-10H,6,11-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 337.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111609378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).