3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide

C13H13ClN4S — CID 62684452

IUPAC3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide
SMILESCC(Nc1nccnc1C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4S/c1-8(9-2-4-10(14)5-3-9)18-13-11(12(15)19)16-6-7-17-13/h2-8H,1H3,(H2,15,19)(H,17,18)
InChIKeyACDVFQMMAITODT-UHFFFAOYSA-N
MW292.80 g/mol
LogP2.94
Rot. Bonds4

About 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide

3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide (PubChem CID 62684452) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide
PubChem CID62684452
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide
SMILESCC(Nc1nccnc1C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4S/c1-8(9-2-4-10(14)5-3-9)18-13-11(12(15)19)16-6-7-17-13/h2-8H,1H3,(H2,15,19)(H,17,18)
InChIKeyACDVFQMMAITODT-UHFFFAOYSA-N
XLogP2.94
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 52.94
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-[1-(4-aminophenyl)ethylamino]pyrazine-2-carboxamide
CID 55103195
3-(4-chloroanilino)pyrazine-2-carbothioamide
CID 62685629
methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
CID 62683776
3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide
CID 63836391
3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide
CID 63010771
1-[1-(4-chlorophenyl)ethylamino]isoquinolin-7-ol
CID 106538116
4-N-[1-(4-chlorophenyl)ethyl]-5-methylpyrimidine-4,6-diamine
CID 80802406
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
4-N-[1-(4-chlorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80802199
3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide
CID 64643990
1-tert-butyl-3-[1-(4-chlorophenyl)ethylamino]pyrazin-2-one
CID 62940764
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide (CID 62684452) is 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide is CC(Nc1nccnc1C(N)=S)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide?
The InChIKey is ACDVFQMMAITODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-8(9-2-4-10(14)5-3-9)18-13-11(12(15)19)16-6-7-17-13/h2-8H,1H3,(H2,15,19)(H,17,18).
What are the key properties of 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide?
3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide has a molecular weight of 292.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62684452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).