5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide

C11H16N4O2S — CID 104761862

IUPAC5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
SMILESCOC1(CNc2cnc(C(N)=S)cn2)CCOC1
InChIInChI=1S/C11H16N4O2S/c1-16-11(2-3-17-7-11)6-15-9-5-13-8(4-14-9)10(12)18/h4-5H,2-3,6-7H2,1H3,(H2,12,18)(H,14,15)
InChIKeyDYJCHXXCNOWXAV-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.33
Rot. Bonds5

About 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide

5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide (PubChem CID 104761862) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
PubChem CID104761862
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide
SMILESCOC1(CNc2cnc(C(N)=S)cn2)CCOC1
InChIInChI=1S/C11H16N4O2S/c1-16-11(2-3-17-7-11)6-15-9-5-13-8(4-14-9)10(12)18/h4-5H,2-3,6-7H2,1H3,(H2,12,18)(H,14,15)
InChIKeyDYJCHXXCNOWXAV-UHFFFAOYSA-N
XLogP0.33
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Oxolan-2-yl)ethylamino]pyrazine-2-carbothioamide
CID 55102996
3-[(3-Methoxy-2-methylpropyl)amino]pyrazine-2-carbothioamide
CID 62683118
3-(1,4-Dioxan-2-ylmethylamino)pyrazine-2-carbothioamide
CID 62683262
3-(4-Methoxybutylamino)pyrazine-2-carbothioamide
CID 62683283
3-(1-Ethoxypropan-2-ylamino)pyrazine-2-carbothioamide
CID 62683446
3-[2-(2-Methoxyethoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683615
3-(1-Methoxypropan-2-ylamino)pyrazine-2-carbothioamide
CID 62683752
3-[2-(3-Methylbutoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683784
3-(2-Butoxyethylamino)pyrazine-2-carbothioamide
CID 62683785
3-(2-Ethoxyethylamino)pyrazine-2-carbothioamide
CID 62684110
3-(2-Methoxyethylamino)pyrazine-2-carbothioamide
CID 62684270
3-[2-Methoxyethyl(3-methoxypropyl)amino]pyrazine-2-carbothioamide
CID 62684296

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide?
The IUPAC name of 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide (CID 104761862) is 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide is COC1(CNc2cnc(C(N)=S)cn2)CCOC1.
What is the InChIKey of 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide?
The InChIKey is DYJCHXXCNOWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-16-11(2-3-17-7-11)6-15-9-5-13-8(4-14-9)10(12)18/h4-5H,2-3,6-7H2,1H3,(H2,12,18)(H,14,15).
What are the key properties of 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide?
5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide has a molecular weight of 268.34 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyoxolan-3-yl)methylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 104761862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).