1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine

C11H23N3S — CID 111609594

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)(C)SC)NCC
InChIInChI=1S/C11H23N3S/c1-6-8-13-10(12-7-2)14-9-11(3,4)15-5/h6H,1,7-9H2,2-5H3,(H2,12,13,14)
InChIKeyHWUJAGYVHAXPEM-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.87
Rot. Bonds6

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine (PubChem CID 111609594) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
PubChem CID111609594
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)(C)SC)NCC
InChIInChI=1S/C11H23N3S/c1-6-8-13-10(12-7-2)14-9-11(3,4)15-5/h6H,1,7-9H2,2-5H3,(H2,12,13,14)
InChIKeyHWUJAGYVHAXPEM-UHFFFAOYSA-N
XLogP1.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110982887
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111610868
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610322
3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111609393
1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611968
tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111771019
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495185
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111609351
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609238
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine (CID 111609594) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine is C=CCN/C(=N/CC(C)(C)SC)NCC.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine?
The InChIKey is HWUJAGYVHAXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-6-8-13-10(12-7-2)14-9-11(3,4)15-5/h6H,1,7-9H2,2-5H3,(H2,12,13,14).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine has a molecular weight of 229.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 111609594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).