N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C18H23N3O3S — CID 4983788

IUPACN-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCNC(=S)N1CCn2cccc2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23N3O3S/c1-19-18(25)21-9-8-20-7-5-6-13(20)16(21)12-10-14(22-2)17(24-4)15(11-12)23-3/h5-7,10-11,16H,8-9H2,1-4H3,(H,19,25)
InChIKeyIGFBWFFTNDLKNQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.42
Rot. Bonds4

About N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4983788) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4983788
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCNC(=S)N1CCn2cccc2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23N3O3S/c1-19-18(25)21-9-8-20-7-5-6-13(20)16(21)12-10-14(22-2)17(24-4)15(11-12)23-3/h5-7,10-11,16H,8-9H2,1-4H3,(H,19,25)
InChIKeyIGFBWFFTNDLKNQ-UHFFFAOYSA-N
XLogP2.42
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4983788) is N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CNC(=S)N1CCn2cccc2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is IGFBWFFTNDLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-19-18(25)21-9-8-20-7-5-6-13(20)16(21)12-10-14(22-2)17(24-4)15(11-12)23-3/h5-7,10-11,16H,8-9H2,1-4H3,(H,19,25).
What are the key properties of N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 361.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4983788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).