1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H26F3IN4S — CID 109471098

IUPAC1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCC(F)(F)F)c1ccsc1.I
InChIInChI=1S/C15H25F3N4S.HI/c1-4-22(5-2)13(12-6-9-23-11-12)10-21-14(19-3)20-8-7-15(16,17)18;/h6,9,11,13H,4-5,7-8,10H2,1-3H3,(H2,19,20,21);1H
InChIKeyWFBQFZOQQJDBGW-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.87
Rot. Bonds8

About 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471098) has the molecular formula C15H26F3IN4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471098
Molecular FormulaC15H26F3IN4S
Molecular Weight478.37 g/mol
Exact Mass478.09
IUPAC Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCCC(F)(F)F)c1ccsc1.I
InChIInChI=1S/C15H25F3N4S.HI/c1-4-22(5-2)13(12-6-9-23-11-12)10-21-14(19-3)20-8-7-15(16,17)18;/h6,9,11,13H,4-5,7-8,10H2,1-3H3,(H2,19,20,21);1H
InChIKeyWFBQFZOQQJDBGW-UHFFFAOYSA-N
XLogP3.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.87
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'}

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Related Compounds

2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474791
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222836
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473360
N-tert-butyl-2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383191
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235490
N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-3,3,3-trifluoropropanamide
CID 94119134
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535217
3-[2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632263
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013662
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017263

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471098) is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCCC(F)(F)F)c1ccsc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is WFBQFZOQQJDBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4S.HI/c1-4-22(5-2)13(12-6-9-23-11-12)10-21-14(19-3)20-8-7-15(16,17)18;/h6,9,11,13H,4-5,7-8,10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 478.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).