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

C15H16FN3S — CID 8767119

IUPAC(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESC[C@H]1c2cccn2CCN1C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3S/c1-11-14-3-2-8-18(14)9-10-19(11)15(20)17-13-6-4-12(16)5-7-13/h2-8,11H,9-10H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyRPWVTCRBNIXIHE-NSHDSACASA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds1

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

(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 8767119) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID8767119
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESC[C@H]1c2cccn2CCN1C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3S/c1-11-14-3-2-8-18(14)9-10-19(11)15(20)17-13-6-4-12(16)5-7-13/h2-8,11H,9-10H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyRPWVTCRBNIXIHE-NSHDSACASA-N
XLogP3.40
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.40
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

N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
N-(3-fluoro-4-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 24501851
(1R)-N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8679511
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3365228
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
(1R)-N-(4-fluorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136273
(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136181
1-methyl-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17462643
2-(4-fluorophenyl)-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 47165656
N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4094739

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 8767119) is (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is C[C@H]1c2cccn2CCN1C(=S)Nc1ccc(F)cc1.
What is the InChIKey of (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is RPWVTCRBNIXIHE-NSHDSACASA-N. The full InChI is InChI=1S/C15H16FN3S/c1-11-14-3-2-8-18(14)9-10-19(11)15(20)17-13-6-4-12(16)5-7-13/h2-8,11H,9-10H2,1H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 289.38 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 8767119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).