(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C23H26N4S — CID 7085648

IUPAC(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CCn2cccc2[C@H]1c1cccnc1
InChIInChI=1S/C23H26N4S/c1-3-17-8-5-9-18(4-2)21(17)25-23(28)27-15-14-26-13-7-11-20(26)22(27)19-10-6-12-24-16-19/h5-13,16,22H,3-4,14-15H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyIOKLESHEGBRGIK-JOCHJYFZSA-N
MW390.56 g/mol
LogP4.81
Rot. Bonds4

About (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7085648) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7085648
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CCn2cccc2[C@H]1c1cccnc1
InChIInChI=1S/C23H26N4S/c1-3-17-8-5-9-18(4-2)21(17)25-23(28)27-15-14-26-13-7-11-20(26)22(27)19-10-6-12-24-16-19/h5-13,16,22H,3-4,14-15H2,1-2H3,(H,25,28)/t22-/m1/s1
InChIKeyIOKLESHEGBRGIK-JOCHJYFZSA-N
XLogP4.81
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.81
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-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4087198
N-(2,6-diethylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23848305
(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136353
(1R)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136352
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4251807
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810924
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
1-[2-oxo-2-[(1R)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]piperidine-4-carboxamide
CID 97132181
2-(5-ethylthiophen-2-yl)sulfonyl-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994321
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7085648) is (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CCc1cccc(CC)c1NC(=S)N1CCn2cccc2[C@H]1c1cccnc1.
What is the InChIKey of (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is IOKLESHEGBRGIK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N4S/c1-3-17-8-5-9-18(4-2)21(17)25-23(28)27-15-14-26-13-7-11-20(26)22(27)19-10-6-12-24-16-19/h5-13,16,22H,3-4,14-15H2,1-2H3,(H,25,28)/t22-/m1/s1.
What are the key properties of (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 390.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7085648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).