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

C15H25N3OS — CID 111787651

IUPAC2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(/NCCCOc1ccccc1)NCCCSC
InChIInChI=1S/C15H25N3OS/c1-16-15(18-11-7-13-20-2)17-10-6-12-19-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,16,17,18)
InChIKeyKOEVAQJBEDFLQA-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.37
Rot. Bonds9

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

2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine (PubChem CID 111787651) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
PubChem CID111787651
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(/NCCCOc1ccccc1)NCCCSC
InChIInChI=1S/C15H25N3OS/c1-16-15(18-11-7-13-20-2)17-10-6-12-19-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,16,17,18)
InChIKeyKOEVAQJBEDFLQA-UHFFFAOYSA-N
XLogP2.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629035
2-methyl-1-(2-phenoxyethyl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111826935
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111611474
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine (CID 111787651) is 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine is C/N=C(/NCCCOc1ccccc1)NCCCSC.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine?
The InChIKey is KOEVAQJBEDFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-16-15(18-11-7-13-20-2)17-10-6-12-19-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine?
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine has a molecular weight of 295.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111787651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).