3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide

C13H13FN4S — CID 55102991

IUPAC3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCCc1ccc(F)cc1
InChIInChI=1S/C13H13FN4S/c14-10-3-1-9(2-4-10)5-6-17-13-11(12(15)19)16-7-8-18-13/h1-4,7-8H,5-6H2,(H2,15,19)(H,17,18)
InChIKeyLBXDGXCMWGABQO-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.90
Rot. Bonds5

About 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide

3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide (PubChem CID 55102991) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide
PubChem CID55102991
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1NCCc1ccc(F)cc1
InChIInChI=1S/C13H13FN4S/c14-10-3-1-9(2-4-10)5-6-17-13-11(12(15)19)16-7-8-18-13/h1-4,7-8H,5-6H2,(H2,15,19)(H,17,18)
InChIKeyLBXDGXCMWGABQO-UHFFFAOYSA-N
XLogP1.90
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
CID 62709932
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
3-[(3-chloro-4-fluorophenyl)methylamino]pyrazine-2-carbothioamide
CID 62683624
3-[3-(dimethylamino)propylamino]pyrazine-2-carbothioamide
CID 62684277
3-[2-(4-fluorophenyl)ethylamino]-1H-pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 162324418
3-chloro-2-[2-(4-fluorophenyl)ethylamino]pyridine-4-carboxylic acid
CID 107061773
5-fluoro-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80785277
3-[2-[di(propan-2-yl)amino]ethylamino]pyrazine-2-carbothioamide
CID 55102943
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
6-chloro-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,5-diamine
CID 55134343
N-[2-(4-fluorophenyl)ethyl]-6-hydrazinyl-5-propylpyrimidin-4-amine
CID 80911399
3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide
CID 114127823

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide (CID 55102991) is 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide is NC(=S)c1nccnc1NCCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide?
The InChIKey is LBXDGXCMWGABQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c14-10-3-1-9(2-4-10)5-6-17-13-11(12(15)19)16-7-8-18-13/h1-4,7-8H,5-6H2,(H2,15,19)(H,17,18).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide?
3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide has a molecular weight of 276.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 55102991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).