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

C24H27N3O2S — CID 7136356

IUPAC(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc([C@@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1OC
InChIInChI=1S/C24H27N3O2S/c1-28-21-11-10-19(17-22(21)29-2)23-20-9-6-14-26(20)15-16-27(23)24(30)25-13-12-18-7-4-3-5-8-18/h3-11,14,17,23H,12-13,15-16H2,1-2H3,(H,25,30)/t23-/m1/s1
InChIKeyPWOYFBFCWRZLCA-HSZRJFAPSA-N
MW421.57 g/mol
LogP4.03
Rot. Bonds6

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

(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136356) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136356
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc([C@@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1OC
InChIInChI=1S/C24H27N3O2S/c1-28-21-11-10-19(17-22(21)29-2)23-20-9-6-14-26(20)15-16-27(23)24(30)25-13-12-18-7-4-3-5-8-18/h3-11,14,17,23H,12-13,15-16H2,1-2H3,(H,25,30)/t23-/m1/s1
InChIKeyPWOYFBFCWRZLCA-HSZRJFAPSA-N
XLogP4.03
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.03
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

1-(3,4-dimethoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4079038
(1S)-N-benzyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387592
(1R)-1-(2-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136201
(1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 40614123
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300
1-[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenylmethoxyethanone
CID 3400445
1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948745
1-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580577
(1S)-N-ethyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41098530
N,1-bis(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580564
1-[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenylprop-2-en-1-one
CID 4283430

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136356) is (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc([C@@H]2c3cccn3CCN2C(=S)NCCc2ccccc2)cc1OC.
What is the InChIKey of (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is PWOYFBFCWRZLCA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-28-21-11-10-19(17-22(21)29-2)23-20-9-6-14-26(20)15-16-27(23)24(30)25-13-12-18-7-4-3-5-8-18/h3-11,14,17,23H,12-13,15-16H2,1-2H3,(H,25,30)/t23-/m1/s1.
What are the key properties of (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 421.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).