1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine

C11H20F3N3S — CID 109471781

IUPAC1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCSCCN/C(=N/CCC(F)(F)F)NCC
InChIInChI=1S/C11H20F3N3S/c1-3-8-18-9-7-17-10(15-4-2)16-6-5-11(12,13)14/h3H,1,4-9H2,2H3,(H2,15,16,17)
InChIKeyYMOJDQOKTOEVAV-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.41
Rot. Bonds8

About 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471781) has the molecular formula C11H20F3N3S and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471781
Molecular FormulaC11H20F3N3S
Molecular Weight283.36 g/mol
Exact Mass283.13
IUPAC Name1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCSCCN/C(=N/CCC(F)(F)F)NCC
InChIInChI=1S/C11H20F3N3S/c1-3-8-18-9-7-17-10(15-4-2)16-6-5-11(12,13)14/h3H,1,4-9H2,2H3,(H2,15,16,17)
InChIKeyYMOJDQOKTOEVAV-UHFFFAOYSA-N
XLogP2.41
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine (CID 109471781) is 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine is C=CCSCCN/C(=N/CCC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YMOJDQOKTOEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3S/c1-3-8-18-9-7-17-10(15-4-2)16-6-5-11(12,13)14/h3H,1,4-9H2,2H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 283.36 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).