N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide

C17H22N4S — CID 797648

IUPACN-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide
SMILESCc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C
InChIInChI=1S/C17H22N4S/c1-11-6-8-21(9-7-11)17(22)20-14-4-5-15-16(10-14)19-13(3)12(2)18-15/h4-5,10-11H,6-9H2,1-3H3,(H,20,22)
InChIKeyGLRJYEQAQWEQIO-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.68
Rot. Bonds1

About N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide

N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide (PubChem CID 797648) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide
PubChem CID797648
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC NameN-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide
SMILESCc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C
InChIInChI=1S/C17H22N4S/c1-11-6-8-21(9-7-11)17(22)20-14-4-5-15-16(10-14)19-13(3)12(2)18-15/h4-5,10-11H,6-9H2,1-3H3,(H,20,22)
InChIKeyGLRJYEQAQWEQIO-UHFFFAOYSA-N
XLogP3.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.68
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

N-(7,8-dimethoxyphenazin-2-yl)thiomorpholine-4-carbothioamide
CID 126001921
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166
ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
CID 1072904
N-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-4-methylpiperidine-1-carboxamide
CID 2924978
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-(2,3-dipyridin-2-ylquinoxalin-6-yl)pyrrolidine-1-carbothioamide
CID 1331085
2-methyl-N-[6-[[2-methyl-2-(4-methylpiperidin-1-yl)propanoyl]amino]acridin-3-yl]-2-(4-methylpiperidin-1-yl)propanamide
CID 21438213
[(2S)-1-(2,3-dimethylquinoxaline-6-carbonyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110305814
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
N-(2,3-dimethylquinoxalin-6-yl)propanamide
CID 110723790
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide (CID 797648) is N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide is Cc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C.
What is the InChIKey of N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide?
The InChIKey is GLRJYEQAQWEQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-11-6-8-21(9-7-11)17(22)20-14-4-5-15-16(10-14)19-13(3)12(2)18-15/h4-5,10-11H,6-9H2,1-3H3,(H,20,22).
What are the key properties of N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide?
N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide has a molecular weight of 314.46 g/mol, XLogP of 3.68, 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)-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 797648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).