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

C15H17N3S — CID 7136142

IUPAC(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCNC(=S)N1CCn2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C15H17N3S/c1-16-15(19)18-11-10-17-9-5-8-13(17)14(18)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,16,19)/t14-/m0/s1
InChIKeyMUYIPTPKUBCTOA-AWEZNQCLSA-N
MW271.39 g/mol
LogP2.40
Rot. Bonds1

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

(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136142) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136142
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCNC(=S)N1CCn2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C15H17N3S/c1-16-15(19)18-11-10-17-9-5-8-13(17)14(18)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,16,19)/t14-/m0/s1
InChIKeyMUYIPTPKUBCTOA-AWEZNQCLSA-N
XLogP2.40
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.40
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

(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136167
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4094739
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
1-(3,4-dimethoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4079038
N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5017360
(1S)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136318
(1R)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136319
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23904506
(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136160
(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7096185

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136142) is (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CNC(=S)N1CCn2cccc2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is MUYIPTPKUBCTOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17N3S/c1-16-15(19)18-11-10-17-9-5-8-13(17)14(18)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,16,19)/t14-/m0/s1.
What are the key properties of (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).