1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea

C22H20N6S — CID 2173163

IUPAC1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIInChI=1S/C22H20N6S/c1-2-11-25-22(29)26-15-9-10-16-19(14-15)28-21(18-8-4-6-13-24-18)20(27-16)17-7-3-5-12-23-17/h3-10,12-14H,2,11H2,1H3,(H2,25,26,29)
InChIKeyHUYCJINUYJOSJL-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.45
Rot. Bonds5

About 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea

1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea (PubChem CID 2173163) has the molecular formula C22H20N6S and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea
PubChem CID2173163
Molecular FormulaC22H20N6S
Molecular Weight400.51 g/mol
Exact Mass400.15
IUPAC Name1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIInChI=1S/C22H20N6S/c1-2-11-25-22(29)26-15-9-10-16-19(14-15)28-21(18-8-4-6-13-24-18)20(27-16)17-7-3-5-12-23-17/h3-10,12-14H,2,11H2,1H3,(H2,25,26,29)
InChIKeyHUYCJINUYJOSJL-UHFFFAOYSA-N
XLogP4.45
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
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 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea?
The IUPAC name of 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea (CID 2173163) is 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea.
What is the SMILES notation for 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea?
The canonical SMILES for 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea is CCCNC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1.
What is the InChIKey of 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea?
The InChIKey is HUYCJINUYJOSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S/c1-2-11-25-22(29)26-15-9-10-16-19(14-15)28-21(18-8-4-6-13-24-18)20(27-16)17-7-3-5-12-23-17/h3-10,12-14H,2,11H2,1H3,(H2,25,26,29).
What are the key properties of 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea?
1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea has a molecular weight of 400.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-propylthiourea is sourced from PubChem (CID 2173163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).