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

C14H27F3IN3OS — CID 109472644

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3OS.HI/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);1H
InChIKeyOWSBVQIDIWPULI-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.41
Rot. Bonds7

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

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472644) has the molecular formula C14H27F3IN3OS and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472644
Molecular FormulaC14H27F3IN3OS
Molecular Weight469.36 g/mol
Exact Mass469.09
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H26F3N3OS.HI/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);1H
InChIKeyOWSBVQIDIWPULI-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472644) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(SCC)CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OWSBVQIDIWPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3OS.HI/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);1H.
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 469.36 g/mol, XLogP of 3.41, 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;hydroiodide is sourced from PubChem (CID 109472644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).