N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide

C10H12N2OS2 — CID 135178830

IUPACN-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide
SMILESCCC(=S)NCc1scc2c1CNC2=O
InChIInChI=1S/C10H12N2OS2/c1-2-9(14)11-4-8-6-3-12-10(13)7(6)5-15-8/h5H,2-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyKHZSSEZXPZPYOO-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.82
Rot. Bonds3

About N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide

N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide (PubChem CID 135178830) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide.

Molecular Properties

Compound NameN-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide
PubChem CID135178830
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC NameN-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide
SMILESCCC(=S)NCc1scc2c1CNC2=O
InChIInChI=1S/C10H12N2OS2/c1-2-9(14)11-4-8-6-3-12-10(13)7(6)5-15-8/h5H,2-4H2,1H3,(H,11,14)(H,12,13)
InChIKeyKHZSSEZXPZPYOO-UHFFFAOYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide?
The IUPAC name of N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide (CID 135178830) is N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide.
What is the SMILES notation for N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide?
The canonical SMILES for N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide is CCC(=S)NCc1scc2c1CNC2=O.
What is the InChIKey of N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide?
The InChIKey is KHZSSEZXPZPYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-2-9(14)11-4-8-6-3-12-10(13)7(6)5-15-8/h5H,2-4H2,1H3,(H,11,14)(H,12,13).
What are the key properties of N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide?
N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide has a molecular weight of 240.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-oxo-4,5-dihydrothieno[3,4-c]pyrrol-3-yl)methyl]propanethioamide is sourced from PubChem (CID 135178830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).