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

C20H21N3OS — CID 43948745

IUPAC1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCn2cccc2C1c1ccco1
InChIInChI=1S/C20H21N3OS/c25-20(21-11-10-16-6-2-1-3-7-16)23-14-13-22-12-4-8-17(22)19(23)18-9-5-15-24-18/h1-9,12,15,19H,10-11,13-14H2,(H,21,25)
InChIKeyQNNVJXCHWIYGMR-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.60
Rot. Bonds4

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

1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 43948745) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID43948745
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCn2cccc2C1c1ccco1
InChIInChI=1S/C20H21N3OS/c25-20(21-11-10-16-6-2-1-3-7-16)23-14-13-22-12-4-8-17(22)19(23)18-9-5-15-24-18/h1-9,12,15,19H,10-11,13-14H2,(H,21,25)
InChIKeyQNNVJXCHWIYGMR-UHFFFAOYSA-N
XLogP3.60
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.60
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-butyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948741
(1R)-1-(2-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136201
N-cyclohexyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948744
(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136356
N-(3-chlorophenyl)-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948757
(1R)-N-benzyl-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 11883482
1-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16812963
1-benzyl-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965148
(1S)-N-(2-phenylethyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589997
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1R)-1-(2,4-dichlorophenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670295
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 43948745) is 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is S=C(NCCc1ccccc1)N1CCn2cccc2C1c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is QNNVJXCHWIYGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c25-20(21-11-10-16-6-2-1-3-7-16)23-14-13-22-12-4-8-17(22)19(23)18-9-5-15-24-18/h1-9,12,15,19H,10-11,13-14H2,(H,21,25).
What are the key properties of 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 351.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 43948745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).