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

C22H23N3O2S — CID 7136160

IUPAC(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCn3cccc3[C@H]2c2ccccc2)c1
InChIInChI=1S/C22H23N3O2S/c1-26-17-10-11-20(27-2)18(15-17)23-22(28)25-14-13-24-12-6-9-19(24)21(25)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3,(H,23,28)/t21-/m1/s1
InChIKeyNYLOAMUZACTWOE-OAQYLSRUSA-N
MW393.51 g/mol
LogP4.31
Rot. Bonds4

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

(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136160) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136160
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCn3cccc3[C@H]2c2ccccc2)c1
InChIInChI=1S/C22H23N3O2S/c1-26-17-10-11-20(27-2)18(15-17)23-22(28)25-14-13-24-12-6-9-19(24)21(25)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3,(H,23,28)/t21-/m1/s1
InChIKeyNYLOAMUZACTWOE-OAQYLSRUSA-N
XLogP4.31
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.31
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

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
N-(2,5-dimethoxyphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3250174
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136305
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4054507
(1R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085596
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
1-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23792672
1-(3,4-dimethoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4079038

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136160) is (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCn3cccc3[C@H]2c2ccccc2)c1.
What is the InChIKey of (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is NYLOAMUZACTWOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-26-17-10-11-20(27-2)18(15-17)23-22(28)25-14-13-24-12-6-9-19(24)21(25)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3,(H,23,28)/t21-/m1/s1.
What are the key properties of (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 393.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).