3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide

C15H17N3O2S — CID 79926901

IUPAC3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CC(=O)N3CCCC3C2=O)c1
InChIInChI=1S/C15H17N3O2S/c16-14(21)11-4-1-3-10(7-11)8-17-9-13(19)18-6-2-5-12(18)15(17)20/h1,3-4,7,12H,2,5-6,8-9H2,(H2,16,21)
InChIKeyMIDIBKQJWLVUBF-UHFFFAOYSA-N
MW303.39 g/mol
LogP0.65
Rot. Bonds3

About 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide

3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide (PubChem CID 79926901) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
PubChem CID79926901
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CC(=O)N3CCCC3C2=O)c1
InChIInChI=1S/C15H17N3O2S/c16-14(21)11-4-1-3-10(7-11)8-17-9-13(19)18-6-2-5-12(18)15(17)20/h1,3-4,7,12H,2,5-6,8-9H2,(H2,16,21)
InChIKeyMIDIBKQJWLVUBF-UHFFFAOYSA-N
XLogP0.65
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide (CID 79926901) is 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide is NC(=S)c1cccc(CN2CC(=O)N3CCCC3C2=O)c1.
What is the InChIKey of 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
The InChIKey is MIDIBKQJWLVUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-14(21)11-4-1-3-10(7-11)8-17-9-13(19)18-6-2-5-12(18)15(17)20/h1,3-4,7,12H,2,5-6,8-9H2,(H2,16,21).
What are the key properties of 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide has a molecular weight of 303.39 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 79926901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).