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

C14H16N4OS — CID 62683112

IUPAC3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
SMILESCc1cccc(OCCNc2nccnc2C(N)=S)c1
InChIInChI=1S/C14H16N4OS/c1-10-3-2-4-11(9-10)19-8-7-18-14-12(13(15)20)16-5-6-17-14/h2-6,9H,7-8H2,1H3,(H2,15,20)(H,17,18)
InChIKeyKMOHEMUNCJBULS-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.91
Rot. Bonds6

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

3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide (PubChem CID 62683112) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
PubChem CID62683112
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
SMILESCc1cccc(OCCNc2nccnc2C(N)=S)c1
InChIInChI=1S/C14H16N4OS/c1-10-3-2-4-11(9-10)19-8-7-18-14-12(13(15)20)16-5-6-17-14/h2-6,9H,7-8H2,1H3,(H2,15,20)(H,17,18)
InChIKeyKMOHEMUNCJBULS-UHFFFAOYSA-N
XLogP1.91
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.91
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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Related Compounds

2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
CID 115368176
3-(3-methylanilino)pyrazine-2-carbothioamide
CID 55103328
N-[2-(3-methylphenoxy)ethyl]pyridazin-3-amine
CID 62482638
N-[2-(3-aminophenoxy)ethyl]-3-methylpyrazin-2-amine
CID 83064262
3-(3-methylphenoxy)propanethioamide
CID 7745599
6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine
CID 55134533
3-chloro-2-[2-(3-methylphenoxy)ethylamino]pyridine-4-carbonitrile
CID 107057390
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2-hydrazinyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 62235691
5-methyl-N-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
CID 64914980
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 55012620

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide (CID 62683112) is 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide is Cc1cccc(OCCNc2nccnc2C(N)=S)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide?
The InChIKey is KMOHEMUNCJBULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10-3-2-4-11(9-10)19-8-7-18-14-12(13(15)20)16-5-6-17-14/h2-6,9H,7-8H2,1H3,(H2,15,20)(H,17,18).
What are the key properties of 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide?
3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide has a molecular weight of 288.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62683112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).