1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C15H27F3N4O2S — CID 111968383

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H27F3N4O2S/c1-19-14(21-13-5-9-25(23,24)10-13)20-6-2-12-3-7-22(8-4-12)11-15(16,17)18/h12-13H,2-11H2,1H3,(H2,19,20,21)
InChIKeyIAFRWCSPHIFYRZ-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.00
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968383) has the molecular formula C15H27F3N4O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968383
Molecular FormulaC15H27F3N4O2S
Molecular Weight384.47 g/mol
Exact Mass384.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H27F3N4O2S/c1-19-14(21-13-5-9-25(23,24)10-13)20-6-2-12-3-7-22(8-4-12)11-15(16,17)18/h12-13H,2-11H2,1H3,(H2,19,20,21)
InChIKeyIAFRWCSPHIFYRZ-UHFFFAOYSA-N
XLogP1.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111761116
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111142009
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968515

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968383) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is IAFRWCSPHIFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2S/c1-19-14(21-13-5-9-25(23,24)10-13)20-6-2-12-3-7-22(8-4-12)11-15(16,17)18/h12-13H,2-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 384.47 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).