1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C12H19F2N3OS — CID 109419270

IUPAC1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC(F)F
InChIInChI=1S/C12H19F2N3OS/c1-3-15-11(16-7-10(13)14)17-8-12(2,18)9-5-4-6-19-9/h4-6,10,18H,3,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyRGQISCYZUXRJMS-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.78
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109419270) has the molecular formula C12H19F2N3OS and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109419270
Molecular FormulaC12H19F2N3OS
Molecular Weight291.37 g/mol
Exact Mass291.12
IUPAC Name1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC(F)F
InChIInChI=1S/C12H19F2N3OS/c1-3-15-11(16-7-10(13)14)17-8-12(2,18)9-5-4-6-19-9/h4-6,10,18H,3,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyRGQISCYZUXRJMS-UHFFFAOYSA-N
XLogP1.78
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.78
H-Bond Donors ≤ 53
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-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 109419280
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420078
1-[2-(dimethylamino)-3-ethylpentyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420357
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418959
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419587
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109419597
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109419270) is 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is RGQISCYZUXRJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3OS/c1-3-15-11(16-7-10(13)14)17-8-12(2,18)9-5-4-6-19-9/h4-6,10,18H,3,7-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 291.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109419270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).