3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide

C9H12F2N4OS — CID 114127808

IUPAC3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCCOCC(F)F
InChIInChI=1S/C9H12F2N4OS/c10-6(11)5-16-4-3-15-9-7(8(12)17)13-1-2-14-9/h1-2,6H,3-5H2,(H2,12,17)(H,14,15)
InChIKeySNSFRLNLOADWCG-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.80
Rot. Bonds7

About 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide

3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide (PubChem CID 114127808) has the molecular formula C9H12F2N4OS and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide
PubChem CID114127808
Molecular FormulaC9H12F2N4OS
Molecular Weight262.28 g/mol
Exact Mass262.07
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCCOCC(F)F
InChIInChI=1S/C9H12F2N4OS/c10-6(11)5-16-4-3-15-9-7(8(12)17)13-1-2-14-9/h1-2,6H,3-5H2,(H2,12,17)(H,14,15)
InChIKeySNSFRLNLOADWCG-UHFFFAOYSA-N
XLogP0.80
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.80
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-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide (CID 114127808) is 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide is NC(=S)c1nccnc1NCCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide?
The InChIKey is SNSFRLNLOADWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4OS/c10-6(11)5-16-4-3-15-9-7(8(12)17)13-1-2-14-9/h1-2,6H,3-5H2,(H2,12,17)(H,14,15).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide?
3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide has a molecular weight of 262.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 114127808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).