(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C16H18FN3S — CID 8771098

IUPAC(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc2n1CCN(C(=S)Nc1ccccc1F)[C@H]2C
InChIInChI=1S/C16H18FN3S/c1-11-7-8-15-12(2)20(10-9-19(11)15)16(21)18-14-6-4-3-5-13(14)17/h3-8,12H,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyOVWWUTDBBCLQSV-LBPRGKRZSA-N
MW303.41 g/mol
LogP3.71
Rot. Bonds1

About (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 8771098) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID8771098
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc2n1CCN(C(=S)Nc1ccccc1F)[C@H]2C
InChIInChI=1S/C16H18FN3S/c1-11-7-8-15-12(2)20(10-9-19(11)15)16(21)18-14-6-4-3-5-13(14)17/h3-8,12H,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyOVWWUTDBBCLQSV-LBPRGKRZSA-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

(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681685
(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681692
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-phenylmethanone
CID 60628235
N-(2-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965041
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
(2R)-1-[(2-fluorophenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675880
(2S)-2-amino-1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 61147289
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 65417599
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyethanone
CID 60724893

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 8771098) is (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccc2n1CCN(C(=S)Nc1ccccc1F)[C@H]2C.
What is the InChIKey of (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is OVWWUTDBBCLQSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-11-7-8-15-12(2)20(10-9-19(11)15)16(21)18-14-6-4-3-5-13(14)17/h3-8,12H,9-10H2,1-2H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(2-fluorophenyl)-1,6-dimethyl-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 (1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 8771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).