[3-(2-aminoethyl)quinoxalin-2-yl]thiourea

C11H13N5S — CID 54398755

IUPAC[3-(2-aminoethyl)quinoxalin-2-yl]thiourea
SMILESNCCc1nc2ccccc2nc1NC(N)=S
InChIInChI=1S/C11H13N5S/c12-6-5-9-10(16-11(13)17)15-8-4-2-1-3-7(8)14-9/h1-4H,5-6,12H2,(H3,13,15,16,17)
InChIKeyVLWVJEXUZRFVTD-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.79
Rot. Bonds3

About [3-(2-aminoethyl)quinoxalin-2-yl]thiourea

[3-(2-aminoethyl)quinoxalin-2-yl]thiourea (PubChem CID 54398755) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is [3-(2-aminoethyl)quinoxalin-2-yl]thiourea.

Molecular Properties

Compound Name[3-(2-aminoethyl)quinoxalin-2-yl]thiourea
PubChem CID54398755
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name[3-(2-aminoethyl)quinoxalin-2-yl]thiourea
SMILESNCCc1nc2ccccc2nc1NC(N)=S
InChIInChI=1S/C11H13N5S/c12-6-5-9-10(16-11(13)17)15-8-4-2-1-3-7(8)14-9/h1-4H,5-6,12H2,(H3,13,15,16,17)
InChIKeyVLWVJEXUZRFVTD-UHFFFAOYSA-N
XLogP0.79
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
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-(2-aminoethyl)quinoxalin-2-yl]thiourea?
The IUPAC name of [3-(2-aminoethyl)quinoxalin-2-yl]thiourea (CID 54398755) is [3-(2-aminoethyl)quinoxalin-2-yl]thiourea.
What is the SMILES notation for [3-(2-aminoethyl)quinoxalin-2-yl]thiourea?
The canonical SMILES for [3-(2-aminoethyl)quinoxalin-2-yl]thiourea is NCCc1nc2ccccc2nc1NC(N)=S.
What is the InChIKey of [3-(2-aminoethyl)quinoxalin-2-yl]thiourea?
The InChIKey is VLWVJEXUZRFVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c12-6-5-9-10(16-11(13)17)15-8-4-2-1-3-7(8)14-9/h1-4H,5-6,12H2,(H3,13,15,16,17).
What are the key properties of [3-(2-aminoethyl)quinoxalin-2-yl]thiourea?
[3-(2-aminoethyl)quinoxalin-2-yl]thiourea has a molecular weight of 247.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)quinoxalin-2-yl]thiourea is sourced from PubChem (CID 54398755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).