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

C20H20N4S — CID 4087198

IUPACN-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1
InChIInChI=1S/C20H20N4S/c1-15-5-2-7-17(13-15)22-20(25)24-12-11-23-10-4-8-18(23)19(24)16-6-3-9-21-14-16/h2-10,13-14,19H,11-12H2,1H3,(H,22,25)
InChIKeyLGSMHFNHTVMWNY-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.99
Rot. Bonds2

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

N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4087198) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4087198
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC NameN-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1
InChIInChI=1S/C20H20N4S/c1-15-5-2-7-17(13-15)22-20(25)24-12-11-23-10-4-8-18(23)19(24)16-6-3-9-21-14-16/h2-10,13-14,19H,11-12H2,1H3,(H,22,25)
InChIKeyLGSMHFNHTVMWNY-UHFFFAOYSA-N
XLogP3.99
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.99
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-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4251807
(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
(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085648
(1S)-1-(2-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136210
N-(3-methylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810939
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335
(1R)-N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8679511
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4087198) is N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1.
What is the InChIKey of N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is LGSMHFNHTVMWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-15-5-2-7-17(13-15)22-20(25)24-12-11-23-10-4-8-18(23)19(24)16-6-3-9-21-14-16/h2-10,13-14,19H,11-12H2,1H3,(H,22,25).
What are the key properties of N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 348.48 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4087198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).