1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine

C8H17F3N4OS — CID 106434165

IUPAC1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine
SMILESCOCC(C)N/C(=N/CCSC(F)(F)F)NN
InChIInChI=1S/C8H17F3N4OS/c1-6(5-16-2)14-7(15-12)13-3-4-17-8(9,10)11/h6H,3-5,12H2,1-2H3,(H2,13,14,15)
InChIKeyFUCJELCJEUCULZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.68
Rot. Bonds6

About 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine

1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine (PubChem CID 106434165) has the molecular formula C8H17F3N4OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine
PubChem CID106434165
Molecular FormulaC8H17F3N4OS
Molecular Weight274.31 g/mol
Exact Mass274.11
IUPAC Name1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine
SMILESCOCC(C)N/C(=N/CCSC(F)(F)F)NN
InChIInChI=1S/C8H17F3N4OS/c1-6(5-16-2)14-7(15-12)13-3-4-17-8(9,10)11/h6H,3-5,12H2,1-2H3,(H2,13,14,15)
InChIKeyFUCJELCJEUCULZ-UHFFFAOYSA-N
XLogP0.68
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine (CID 106434165) is 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine is COCC(C)N/C(=N/CCSC(F)(F)F)NN.
What is the InChIKey of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
The InChIKey is FUCJELCJEUCULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N4OS/c1-6(5-16-2)14-7(15-12)13-3-4-17-8(9,10)11/h6H,3-5,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine?
1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine has a molecular weight of 274.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(trifluoromethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 106434165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).