N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C22H22FN3O2S — CID 3250174

IUPACN-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCn3cccc3C2c2ccccc2F)c1
InChIInChI=1S/C22H22FN3O2S/c1-27-15-9-10-20(28-2)18(14-15)24-22(29)26-13-12-25-11-5-8-19(25)21(26)16-6-3-4-7-17(16)23/h3-11,14,21H,12-13H2,1-2H3,(H,24,29)
InChIKeyHRJQJZVTHICZJJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.45
Rot. Bonds4

About N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 3250174) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID3250174
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCn3cccc3C2c2ccccc2F)c1
InChIInChI=1S/C22H22FN3O2S/c1-27-15-9-10-20(28-2)18(14-15)24-22(29)26-13-12-25-11-5-8-19(25)21(26)16-6-3-4-7-17(16)23/h3-11,14,21H,12-13H2,1-2H3,(H,24,29)
InChIKeyHRJQJZVTHICZJJ-UHFFFAOYSA-N
XLogP4.45
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136160
N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23904506
(1R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136263
(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136305
1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23792672
(1S)-1-(2-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136210
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300
(1S)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048667
(1R)-N-benzyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 11883482
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
1-(3,4-dimethoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4079038
(1S)-1-(2-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136212

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 3250174) is N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCn3cccc3C2c2ccccc2F)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is HRJQJZVTHICZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-27-15-9-10-20(28-2)18(14-15)24-22(29)26-13-12-25-11-5-8-19(25)21(26)16-6-3-4-7-17(16)23/h3-11,14,21H,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 411.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 3250174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).