N-quinoxalin-6-ylpyrrolidine-1-carbothioamide

C13H14N4S — CID 798100

IUPACN-quinoxalin-6-ylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2nccnc2c1)N1CCCC1
InChIInChI=1S/C13H14N4S/c18-13(17-7-1-2-8-17)16-10-3-4-11-12(9-10)15-6-5-14-11/h3-6,9H,1-2,7-8H2,(H,16,18)
InChIKeyVRFGGUCITZBUFC-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.42
Rot. Bonds1

About N-quinoxalin-6-ylpyrrolidine-1-carbothioamide

N-quinoxalin-6-ylpyrrolidine-1-carbothioamide (PubChem CID 798100) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-quinoxalin-6-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-quinoxalin-6-ylpyrrolidine-1-carbothioamide
PubChem CID798100
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC NameN-quinoxalin-6-ylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2nccnc2c1)N1CCCC1
InChIInChI=1S/C13H14N4S/c18-13(17-7-1-2-8-17)16-10-3-4-11-12(9-10)15-6-5-14-11/h3-6,9H,1-2,7-8H2,(H,16,18)
InChIKeyVRFGGUCITZBUFC-UHFFFAOYSA-N
XLogP2.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-quinoxalin-6-ylpyrrolidine-1-carbothioamide?
The IUPAC name of N-quinoxalin-6-ylpyrrolidine-1-carbothioamide (CID 798100) is N-quinoxalin-6-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-quinoxalin-6-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-quinoxalin-6-ylpyrrolidine-1-carbothioamide is S=C(Nc1ccc2nccnc2c1)N1CCCC1.
What is the InChIKey of N-quinoxalin-6-ylpyrrolidine-1-carbothioamide?
The InChIKey is VRFGGUCITZBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-13(17-7-1-2-8-17)16-10-3-4-11-12(9-10)15-6-5-14-11/h3-6,9H,1-2,7-8H2,(H,16,18).
What are the key properties of N-quinoxalin-6-ylpyrrolidine-1-carbothioamide?
N-quinoxalin-6-ylpyrrolidine-1-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinoxalin-6-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 798100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).