[3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone

C18H16N2O2S2 — CID 2294458

IUPAC[3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21
InChIInChI=1S/C18H16N2O2S2/c21-17(16-6-3-11-24-16)20-12-14(13-4-1-2-5-15(13)20)18(23)19-7-9-22-10-8-19/h1-6,11-12H,7-10H2
InChIKeyHPWUCFWGBAPCKY-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.40
Rot. Bonds2

About [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone

[3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2294458) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone
PubChem CID2294458
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name[3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21
InChIInChI=1S/C18H16N2O2S2/c21-17(16-6-3-11-24-16)20-12-14(13-4-1-2-5-15(13)20)18(23)19-7-9-22-10-8-19/h1-6,11-12H,7-10H2
InChIKeyHPWUCFWGBAPCKY-UHFFFAOYSA-N
XLogP3.40
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
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 [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone (CID 2294458) is [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21.
What is the InChIKey of [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HPWUCFWGBAPCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c21-17(16-6-3-11-24-16)20-12-14(13-4-1-2-5-15(13)20)18(23)19-7-9-22-10-8-19/h1-6,11-12H,7-10H2.
What are the key properties of [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone?
[3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 356.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholine-4-carbothioyl)indol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2294458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).