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

C16H18FN3S — CID 24501851

IUPACN-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc(NC(=S)N2CCn3cccc3C2C)cc1F
InChIInChI=1S/C16H18FN3S/c1-11-5-6-13(10-14(11)17)18-16(21)20-9-8-19-7-3-4-15(19)12(20)2/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)
InChIKeyRIZWVYWEGSPOGO-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.71
Rot. Bonds1

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

N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 24501851) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID24501851
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc(NC(=S)N2CCn3cccc3C2C)cc1F
InChIInChI=1S/C16H18FN3S/c1-11-5-6-13(10-14(11)17)18-16(21)20-9-8-19-7-3-4-15(19)12(20)2/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)
InChIKeyRIZWVYWEGSPOGO-UHFFFAOYSA-N
XLogP3.71
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8767119
(1R)-N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8679511
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
(1S)-1-(2-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136210
N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
(1R)-N-(5-chloro-2-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711934
N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965011
N-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3365228
N-(3,4-dichlorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17486899
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 24501851) is N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccc(NC(=S)N2CCn3cccc3C2C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is RIZWVYWEGSPOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-11-5-6-13(10-14(11)17)18-16(21)20-9-8-19-7-3-4-15(19)12(20)2/h3-7,10,12H,8-9H2,1-2H3,(H,18,21).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 303.41 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 24501851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).