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

C24H27N3O2S — CID 7136305

IUPAC(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C24H27N3O2S/c1-16-7-9-20(17(2)14-16)25-24(30)27-13-12-26-11-5-6-21(26)23(27)19-15-18(28-3)8-10-22(19)29-4/h5-11,14-15,23H,12-13H2,1-4H3,(H,25,30)/t23-/m1/s1
InChIKeyJUQMCYPKXUKGTG-HSZRJFAPSA-N
MW421.57 g/mol
LogP4.92
Rot. Bonds4

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

(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136305) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136305
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C24H27N3O2S/c1-16-7-9-20(17(2)14-16)25-24(30)27-13-12-26-11-5-6-21(26)23(27)19-15-18(28-3)8-10-22(19)29-4/h5-11,14-15,23H,12-13H2,1-4H3,(H,25,30)/t23-/m1/s1
InChIKeyJUQMCYPKXUKGTG-HSZRJFAPSA-N
XLogP4.92
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.92
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-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136263
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335
N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3250174
(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
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300
(1R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085596
1-(2,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580576
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
N-(4-tert-butylphenyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994544
1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23792672

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136305) is (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=S)Nc2ccc(C)cc2C)c1.
What is the InChIKey of (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is JUQMCYPKXUKGTG-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-7-9-20(17(2)14-16)25-24(30)27-13-12-26-11-5-6-21(26)23(27)19-15-18(28-3)8-10-22(19)29-4/h5-11,14-15,23H,12-13H2,1-4H3,(H,25,30)/t23-/m1/s1.
What are the key properties of (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 421.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).