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

C20H20N4OS — CID 4283361

IUPACN-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1
InChIInChI=1S/C20H20N4OS/c1-25-18-9-3-2-7-16(18)22-20(26)24-13-12-23-11-5-8-17(23)19(24)15-6-4-10-21-14-15/h2-11,14,19H,12-13H2,1H3,(H,22,26)
InChIKeyBOLLCEWTPUWGGF-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.69
Rot. Bonds3

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

N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4283361) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4283361
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC NameN-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1
InChIInChI=1S/C20H20N4OS/c1-25-18-9-3-2-7-16(18)22-20(26)24-13-12-23-11-5-8-17(23)19(24)15-6-4-10-21-14-15/h2-11,14,19H,12-13H2,1H3,(H,22,26)
InChIKeyBOLLCEWTPUWGGF-UHFFFAOYSA-N
XLogP3.69
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.69
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

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N-isopropyl-N'-(2-methoxyphenyl)-N-(1-pyridin-2-ylethyl)thiourea
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1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
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3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
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N-(2-methoxy-5-methylphenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
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1-(4-Methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-YL)ethyl]-3-[(pyridin-3-YL)methyl]thiourea
CID 2157718
3-[2-(2,5-Dimethyl-1H-indol-3-YL)ethyl]-1-(4-methoxyphenyl)-3-[(pyridin-3-YL)methyl]thiourea
CID 2157828
N-(2-chlorobenzyl)-N'-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4086559
N'-(4-methoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)thiourea
CID 12004900
N'-(2-ethoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)thiourea
CID 12004918
N'-(4-ethoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)thiourea
CID 12004926

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4283361) is N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1.
What is the InChIKey of N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is BOLLCEWTPUWGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-25-18-9-3-2-7-16(18)22-20(26)24-13-12-23-11-5-8-17(23)19(24)15-6-4-10-21-14-15/h2-11,14,19H,12-13H2,1H3,(H,22,26).
What are the key properties of N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 364.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4283361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).