3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide

C8H9F3N4S2 — CID 114187710

IUPAC3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N4S2/c9-8(10,11)17-4-3-15-7-5(6(12)16)13-1-2-14-7/h1-2H,3-4H2,(H2,12,16)(H,14,15)
InChIKeyQFZNAASMEJAPGK-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.78
Rot. Bonds5

About 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide

3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide (PubChem CID 114187710) has the molecular formula C8H9F3N4S2 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
PubChem CID114187710
Molecular FormulaC8H9F3N4S2
Molecular Weight282.32 g/mol
Exact Mass282.02
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCCSC(F)(F)F
InChIInChI=1S/C8H9F3N4S2/c9-8(10,11)17-4-3-15-7-5(6(12)16)13-1-2-14-7/h1-2H,3-4H2,(H2,12,16)(H,14,15)
InChIKeyQFZNAASMEJAPGK-UHFFFAOYSA-N
XLogP1.78
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide (CID 114187710) is 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide is NC(=S)c1nccnc1NCCSC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide?
The InChIKey is QFZNAASMEJAPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S2/c9-8(10,11)17-4-3-15-7-5(6(12)16)13-1-2-14-7/h1-2H,3-4H2,(H2,12,16)(H,14,15).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide?
3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide has a molecular weight of 282.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 114187710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).