3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine

C13H27N3OS — CID 109382682

IUPAC3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCSC)N(C)CC1CCOC1
InChIInChI=1S/C13H27N3OS/c1-4-14-13(15-7-5-9-18-3)16(2)10-12-6-8-17-11-12/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyQEHSMIDQDBVJDW-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.67
Rot. Bonds7

About 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382682) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382682
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCSC)N(C)CC1CCOC1
InChIInChI=1S/C13H27N3OS/c1-4-14-13(15-7-5-9-18-3)16(2)10-12-6-8-17-11-12/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyQEHSMIDQDBVJDW-UHFFFAOYSA-N
XLogP1.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
CID 109386347
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
3-ethyl-1-methyl-2-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385450
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 109385676

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine (CID 109382682) is 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCCSC)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is QEHSMIDQDBVJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-14-13(15-7-5-9-18-3)16(2)10-12-6-8-17-11-12/h12H,4-11H2,1-3H3,(H,14,15).
What are the key properties of 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 273.45 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).