1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C23H25N3OS — CID 23875216

IUPAC1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCOc1ccc(C2c3cccn3CCN2C(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3OS/c1-3-27-20-12-8-18(9-13-20)22-21-5-4-14-25(21)15-16-26(22)23(28)24-19-10-6-17(2)7-11-19/h4-14,22H,3,15-16H2,1-2H3,(H,24,28)
InChIKeyLETHSTJMCFLOPU-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.00
Rot. Bonds4

About 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 23875216) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID23875216
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCOc1ccc(C2c3cccn3CCN2C(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3OS/c1-3-27-20-12-8-18(9-13-20)22-21-5-4-14-25(21)15-16-26(22)23(28)24-19-10-6-17(2)7-11-19/h4-14,22H,3,15-16H2,1-2H3,(H,24,28)
InChIKeyLETHSTJMCFLOPU-UHFFFAOYSA-N
XLogP5.00
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 55.00
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

(1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048706
(1R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085596
(1R)-N-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589895
N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23848305
N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001
(1R)-N-(4-ethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387337
1-(4-ethoxyphenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810903
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994519
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
(1R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136263

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 23875216) is 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCOc1ccc(C2c3cccn3CCN2C(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is LETHSTJMCFLOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-3-27-20-12-8-18(9-13-20)22-21-5-4-14-25(21)15-16-26(22)23(28)24-19-10-6-17(2)7-11-19/h4-14,22H,3,15-16H2,1-2H3,(H,24,28).
What are the key properties of 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 391.54 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 23875216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).