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

C18H23N3S — CID 8681685

IUPAC(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CCn3c(C)ccc3[C@H]2C)c1C
InChIInChI=1S/C18H23N3S/c1-12-6-5-7-16(14(12)3)19-18(22)21-11-10-20-13(2)8-9-17(20)15(21)4/h5-9,15H,10-11H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyOSOXIOBVYOZNAM-OAHLLOKOSA-N
MW313.47 g/mol
LogP4.19
Rot. Bonds1

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

(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 8681685) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID8681685
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CCn3c(C)ccc3[C@H]2C)c1C
InChIInChI=1S/C18H23N3S/c1-12-6-5-7-16(14(12)3)19-18(22)21-11-10-20-13(2)8-9-17(20)15(21)4/h5-9,15H,10-11H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyOSOXIOBVYOZNAM-OAHLLOKOSA-N
XLogP4.19
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.19
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-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771098
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681692
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658817
6-methyl-N-(2-methylphenyl)-1-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965221
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 60628219
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyethanone
CID 60724893
2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)-2-sulfanylideneacetamide
CID 3596672
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7677144

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 8681685) is (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1cccc(NC(=S)N2CCn3c(C)ccc3[C@H]2C)c1C.
What is the InChIKey of (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is OSOXIOBVYOZNAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3S/c1-12-6-5-7-16(14(12)3)19-18(22)21-11-10-20-13(2)8-9-17(20)15(21)4/h5-9,15H,10-11H2,1-4H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 313.47 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 8681685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).