2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine

C15H25N3OS — CID 111611474

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCOc1ccccc1)NCC(C)(C)SC
InChIInChI=1S/C15H25N3OS/c1-15(2,20-4)12-18-14(16-3)17-10-11-19-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H2,16,17,18)
InChIKeyGCAXLZVBDLNBLI-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.37
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine (PubChem CID 111611474) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine
PubChem CID111611474
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCOc1ccccc1)NCC(C)(C)SC
InChIInChI=1S/C15H25N3OS/c1-15(2,20-4)12-18-14(16-3)17-10-11-19-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H2,16,17,18)
InChIKeyGCAXLZVBDLNBLI-UHFFFAOYSA-N
XLogP2.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.37
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'}

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Related Compounds

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111759865
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610620
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006492
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine (CID 111611474) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCOc1ccccc1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine?
The InChIKey is GCAXLZVBDLNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-15(2,20-4)12-18-14(16-3)17-10-11-19-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine has a molecular weight of 295.45 g/mol, XLogP of 2.37, 7 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-phenoxyethyl)guanidine is sourced from PubChem (CID 111611474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).