1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C14H26F3N3OS — CID 109472645

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C14H26F3N3OS/c1-3-18-12(19-8-5-14(15,16)17)20-11-13(22-4-2)6-9-21-10-7-13/h3-11H2,1-2H3,(H2,18,19,20)
InChIKeyRLXHTERGICGYIY-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.80
Rot. Bonds7

About 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472645) has the molecular formula C14H26F3N3OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472645
Molecular FormulaC14H26F3N3OS
Molecular Weight341.44 g/mol
Exact Mass341.17
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C14H26F3N3OS/c1-3-18-12(19-8-5-14(15,16)17)20-11-13(22-4-2)6-9-21-10-7-13/h3-11H2,1-2H3,(H2,18,19,20)
InChIKeyRLXHTERGICGYIY-UHFFFAOYSA-N
XLogP2.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472645) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1(SCC)CCOCC1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RLXHTERGICGYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3OS/c1-3-18-12(19-8-5-14(15,16)17)20-11-13(22-4-2)6-9-21-10-7-13/h3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 341.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).