N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide

C19H20N4S — CID 46256397

IUPACN-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCn2c(nc3ccccc32)C1
InChIInChI=1S/C19H20N4S/c1-13-6-5-7-14(2)18(13)21-19(24)22-10-11-23-16-9-4-3-8-15(16)20-17(23)12-22/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyQNYWYDDAVXXKAA-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.87
Rot. Bonds1

About N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide

N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide (PubChem CID 46256397) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
PubChem CID46256397
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC NameN-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCn2c(nc3ccccc32)C1
InChIInChI=1S/C19H20N4S/c1-13-6-5-7-14(2)18(13)21-19(24)22-10-11-23-16-9-4-3-8-15(16)20-17(23)12-22/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyQNYWYDDAVXXKAA-UHFFFAOYSA-N
XLogP3.87
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.87
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-[2-(diethylamino)ethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide
CID 12004915
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N-(4-fluorophenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxamide
CID 3238265
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
1-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-phenylethanone
CID 110872437
3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl-(3-methoxyphenyl)methanone
CID 110872433
N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504623
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)ethanone
CID 110872438
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N-[5-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-2-methylbenzamide
CID 50749480

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide (CID 46256397) is N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCn2c(nc3ccccc32)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
The InChIKey is QNYWYDDAVXXKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-13-6-5-7-14(2)18(13)21-19(24)22-10-11-23-16-9-4-3-8-15(16)20-17(23)12-22/h3-9H,10-12H2,1-2H3,(H,21,24).
What are the key properties of N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide?
N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide has a molecular weight of 336.46 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbothioamide is sourced from PubChem (CID 46256397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).