N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide

C23H20N6S — CID 1331085

IUPACN-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCC1
InChIInChI=1S/C23H20N6S/c30-23(29-13-5-6-14-29)26-16-9-10-17-20(15-16)28-22(19-8-2-4-12-25-19)21(27-17)18-7-1-3-11-24-18/h1-4,7-12,15H,5-6,13-14H2,(H,26,30)
InChIKeyQQABUJZKYHBUGV-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.55
Rot. Bonds3

About N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide

N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide (PubChem CID 1331085) has the molecular formula C23H20N6S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
PubChem CID1331085
Molecular FormulaC23H20N6S
Molecular Weight412.52 g/mol
Exact Mass412.15
IUPAC NameN-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCC1
InChIInChI=1S/C23H20N6S/c30-23(29-13-5-6-14-29)26-16-9-10-17-20(15-16)28-22(19-8-2-4-12-25-19)21(27-17)18-7-1-3-11-24-18/h1-4,7-12,15H,5-6,13-14H2,(H,26,30)
InChIKeyQQABUJZKYHBUGV-UHFFFAOYSA-N
XLogP4.55
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-phenylpyrrolidine-1-carboxamide
CID 5013877
O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate
CID 126337347
4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
CID 3525121
N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide
CID 797648
N-(7,8-dimethoxyphenazin-2-yl)thiomorpholine-4-carbothioamide
CID 126001921
(1R,5R)-N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98141713
ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
CID 1072904
2,3-dipyridin-2-ylquinoxaline;platinum(2+);bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 50910408
methyl 4-[(2,3-dipyridin-2-ylquinoxaline-6-carbonyl)amino]benzoate
CID 1330020
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
(2,3-dipyridin-2-ylquinoxalin-6-yl)-phenylmethanone
CID 54672430
N-[3-(azepane-1-carbothioylamino)phenyl]acetamide
CID 43414200

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide (CID 1331085) is N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCC1.
What is the InChIKey of N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
The InChIKey is QQABUJZKYHBUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6S/c30-23(29-13-5-6-14-29)26-16-9-10-17-20(15-16)28-22(19-8-2-4-12-25-19)21(27-17)18-7-1-3-11-24-18/h1-4,7-12,15H,5-6,13-14H2,(H,26,30).
What are the key properties of N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide has a molecular weight of 412.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 1331085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).