3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide

C11H17N3OS — CID 62684466

IUPAC3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide
SMILESCC(C)CC(C)Oc1nccnc1C(N)=S
InChIInChI=1S/C11H17N3OS/c1-7(2)6-8(3)15-11-9(10(12)16)13-4-5-14-11/h4-5,7-8H,6H2,1-3H3,(H2,12,16)
InChIKeyKINCIFLPGVUZRZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.92
Rot. Bonds5

About 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide

3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide (PubChem CID 62684466) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide
PubChem CID62684466
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide
SMILESCC(C)CC(C)Oc1nccnc1C(N)=S
InChIInChI=1S/C11H17N3OS/c1-7(2)6-8(3)15-11-9(10(12)16)13-4-5-14-11/h4-5,7-8H,6H2,1-3H3,(H2,12,16)
InChIKeyKINCIFLPGVUZRZ-UHFFFAOYSA-N
XLogP1.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
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-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide (CID 62684466) is 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide is CC(C)CC(C)Oc1nccnc1C(N)=S.
What is the InChIKey of 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide?
The InChIKey is KINCIFLPGVUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-7(2)6-8(3)15-11-9(10(12)16)13-4-5-14-11/h4-5,7-8H,6H2,1-3H3,(H2,12,16).
What are the key properties of 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide?
3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide has a molecular weight of 239.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-yloxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62684466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).