2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C16H27F3N4S — CID 109474791

IUPAC2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(c1ccsc1)N(CC)CC)NCCC(F)(F)F
InChIInChI=1S/C16H27F3N4S/c1-4-20-15(21-9-8-16(17,18)19)22-11-14(23(5-2)6-3)13-7-10-24-12-13/h7,10,12,14H,4-6,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyWQYXCYQRCWEHRK-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.64
Rot. Bonds9

About 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474791) has the molecular formula C16H27F3N4S and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474791
Molecular FormulaC16H27F3N4S
Molecular Weight364.48 g/mol
Exact Mass364.19
IUPAC Name2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(c1ccsc1)N(CC)CC)NCCC(F)(F)F
InChIInChI=1S/C16H27F3N4S/c1-4-20-15(21-9-8-16(17,18)19)22-11-14(23(5-2)6-3)13-7-10-24-12-13/h7,10,12,14H,4-6,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyWQYXCYQRCWEHRK-UHFFFAOYSA-N
XLogP3.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.64
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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Related Compounds

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471098
2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189178
2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971688
3-[2-[[N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669666
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
4-acetyl-N'-[2-(diethylamino)-2-thiophen-3-ylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962529
N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-3,3,3-trifluoropropanamide
CID 94119134
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1,1-diethylguanidine;hydroiodide
CID 111054972
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968115
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474791) is 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(c1ccsc1)N(CC)CC)NCCC(F)(F)F.
What is the InChIKey of 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is WQYXCYQRCWEHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4S/c1-4-20-15(21-9-8-16(17,18)19)22-11-14(23(5-2)6-3)13-7-10-24-12-13/h7,10,12,14H,4-6,8-9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 364.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).