1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C9H13F3N6S — CID 21298751

IUPAC1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H13F3N6S/c10-9(11,12)5-16-8(14)18-6-3-15-4-7(17-6)19-2-1-13/h3-4H,1-2,5,13H2,(H3,14,16,17,18)
InChIKeyVMMBBFNVXODZMF-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.82
Rot. Bonds5

About 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298751) has the molecular formula C9H13F3N6S and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298751
Molecular FormulaC9H13F3N6S
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H13F3N6S/c10-9(11,12)5-16-8(14)18-6-3-15-4-7(17-6)19-2-1-13/h3-4H,1-2,5,13H2,(H3,14,16,17,18)
InChIKeyVMMBBFNVXODZMF-UHFFFAOYSA-N
XLogP0.82
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298751) is 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is VMMBBFNVXODZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N6S/c10-9(11,12)5-16-8(14)18-6-3-15-4-7(17-6)19-2-1-13/h3-4H,1-2,5,13H2,(H3,14,16,17,18).
What are the key properties of 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 294.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).