3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide

C12H20N4S — CID 63836391

IUPAC3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide
SMILESCCC(CC)C(C)Nc1nccnc1C(N)=S
InChIInChI=1S/C12H20N4S/c1-4-9(5-2)8(3)16-12-10(11(13)17)14-6-7-15-12/h6-9H,4-5H2,1-3H3,(H2,13,17)(H,15,16)
InChIKeyDKNQCVKZQJSNIS-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.35
Rot. Bonds6

About 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide

3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide (PubChem CID 63836391) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide
PubChem CID63836391
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide
SMILESCCC(CC)C(C)Nc1nccnc1C(N)=S
InChIInChI=1S/C12H20N4S/c1-4-9(5-2)8(3)16-12-10(11(13)17)14-6-7-15-12/h6-9H,4-5H2,1-3H3,(H2,13,17)(H,15,16)
InChIKeyDKNQCVKZQJSNIS-UHFFFAOYSA-N
XLogP2.35
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide (CID 63836391) is 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide is CCC(CC)C(C)Nc1nccnc1C(N)=S.
What is the InChIKey of 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide?
The InChIKey is DKNQCVKZQJSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-4-9(5-2)8(3)16-12-10(11(13)17)14-6-7-15-12/h6-9H,4-5H2,1-3H3,(H2,13,17)(H,15,16).
What are the key properties of 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide?
3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide has a molecular weight of 252.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-2-ylamino)pyrazine-2-carbothioamide is sourced from PubChem (CID 63836391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).