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

C21H20FN3S — CID 7136181

IUPAC(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCn2cccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FN3S/c1-15-5-2-3-6-18(15)23-21(26)25-14-13-24-12-4-7-19(24)20(25)16-8-10-17(22)11-9-16/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyXRQMVOSIYMLSDG-FQEVSTJZSA-N
MW365.48 g/mol
LogP4.74
Rot. Bonds2

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

(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136181) has the molecular formula C21H20FN3S and a molecular weight of 365.48 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136181
Molecular FormulaC21H20FN3S
Molecular Weight365.48 g/mol
Exact Mass365.14
IUPAC Name(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCn2cccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FN3S/c1-15-5-2-3-6-18(15)23-21(26)25-14-13-24-12-4-7-19(24)20(25)16-8-10-17(22)11-9-16/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyXRQMVOSIYMLSDG-FQEVSTJZSA-N
XLogP4.74
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.74
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-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylphenyl)methanone
CID 93115122
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8767119
N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136181) is (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccccc1NC(=S)N1CCn2cccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is XRQMVOSIYMLSDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20FN3S/c1-15-5-2-3-6-18(15)23-21(26)25-14-13-24-12-4-7-19(24)20(25)16-8-10-17(22)11-9-16/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 365.48 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).