3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide

C11H9N5S — CID 27036296

IUPAC3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide
SMILESCc1nn(C(N)=S)c2nc3ccccc3nc12
InChIInChI=1S/C11H9N5S/c1-6-9-10(16(15-6)11(12)17)14-8-5-3-2-4-7(8)13-9/h2-5H,1H3,(H2,12,17)
InChIKeyBMWYVMIAJZUDRJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.38
Rot. Bonds

About 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide

3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide (PubChem CID 27036296) has the molecular formula C11H9N5S and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide.

Molecular Properties

Compound Name3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide
PubChem CID27036296
Molecular FormulaC11H9N5S
Molecular Weight243.30 g/mol
Exact Mass243.06
IUPAC Name3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide
SMILESCc1nn(C(N)=S)c2nc3ccccc3nc12
InChIInChI=1S/C11H9N5S/c1-6-9-10(16(15-6)11(12)17)14-8-5-3-2-4-7(8)13-9/h2-5H,1H3,(H2,12,17)
InChIKeyBMWYVMIAJZUDRJ-UHFFFAOYSA-N
XLogP1.38
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide?
The IUPAC name of 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide (CID 27036296) is 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide.
What is the SMILES notation for 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide?
The canonical SMILES for 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide is Cc1nn(C(N)=S)c2nc3ccccc3nc12.
What is the InChIKey of 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide?
The InChIKey is BMWYVMIAJZUDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c1-6-9-10(16(15-6)11(12)17)14-8-5-3-2-4-7(8)13-9/h2-5H,1H3,(H2,12,17).
What are the key properties of 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide?
3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide has a molecular weight of 243.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazolo[4,3-b]quinoxaline-1-carbothioamide is sourced from PubChem (CID 27036296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).