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

C17H21N3OS — CID 8681679

IUPAC(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCn3c(C)ccc3[C@H]2C)c1
InChIInChI=1S/C17H21N3OS/c1-12-7-8-16-13(2)20(10-9-19(12)16)17(22)18-14-5-4-6-15(11-14)21-3/h4-8,11,13H,9-10H2,1-3H3,(H,18,22)/t13-/m1/s1
InChIKeyGXOSNQLSZREOHS-CYBMUJFWSA-N
MW315.44 g/mol
LogP3.58
Rot. Bonds2

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

(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 8681679) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID8681679
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCn3c(C)ccc3[C@H]2C)c1
InChIInChI=1S/C17H21N3OS/c1-12-7-8-16-13(2)20(10-9-19(12)16)17(22)18-14-5-4-6-15(11-14)21-3/h4-8,11,13H,9-10H2,1-3H3,(H,18,22)/t13-/m1/s1
InChIKeyGXOSNQLSZREOHS-CYBMUJFWSA-N
XLogP3.58
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-(3-methoxyphenyl)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703545
(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681685
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600516
(1S)-1-ethyl-6-methyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703590
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 8681679) is (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1cccc(NC(=S)N2CCn3c(C)ccc3[C@H]2C)c1.
What is the InChIKey of (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is GXOSNQLSZREOHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-7-8-16-13(2)20(10-9-19(12)16)17(22)18-14-5-4-6-15(11-14)21-3/h4-8,11,13H,9-10H2,1-3H3,(H,18,22)/t13-/m1/s1.
What are the key properties of (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 315.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 8681679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).