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

C15H18N4S — CID 797642

IUPACN-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
SMILESCc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C
InChIInChI=1S/C15H18N4S/c1-10-11(2)17-14-9-12(5-6-13(14)16-10)18-15(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyGZDKINYEFGXWJI-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.04
Rot. Bonds1

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

N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide (PubChem CID 797642) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
PubChem CID797642
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC NameN-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
SMILESCc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C
InChIInChI=1S/C15H18N4S/c1-10-11(2)17-14-9-12(5-6-13(14)16-10)18-15(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyGZDKINYEFGXWJI-UHFFFAOYSA-N
XLogP3.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethylquinoxalin-6-amine
CID 146053
N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
CID 10198248
1-(Tert-Butyl)-3-(Quinoxalin-6-Yl)urea
CID 1350527
1,1-Di(propan-2-yl)-3-quinoxalin-6-ylurea
CID 798077
N-6-quinoxalinyl-1-pyrrolidinecarbothioamide
CID 798100
1-Cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
CID 798121
2,3-Diethyl-6-(4-methyl-1-piperazinyl)quinoxaline
CID 1491637
N-(2,3-dimethyl-6-quinoxalinyl)-4-morpholinecarbothioamide
CID 2215747
1-(2,3-Dimethyl-quinoxalin-6-yl)-3-isopropyl-thiourea
CID 798117
1-Cyclopropyl-3-(2,3-dimethyl-quinoxalin-6-yl)-thiourea
CID 798123
N-2,1,3-benzothiadiazol-5-yl-1-piperidinecarbothioamide
CID 804205
1-(2,3-Dimethylquinoxalin-6-yl)-3-methylthiourea
CID 1473019

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide (CID 797642) is N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide is Cc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C.
What is the InChIKey of N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
The InChIKey is GZDKINYEFGXWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-10-11(2)17-14-9-12(5-6-13(14)16-10)18-15(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20).
What are the key properties of N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide?
N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylquinoxalin-6-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 797642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).