6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C17H19N3OS2 — CID 5304884

IUPAC6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESO=c1cccc2n1CC1CC2CN(C(=S)NCc2cccs2)C1
InChIInChI=1S/C17H19N3OS2/c21-16-5-1-4-15-13-7-12(10-20(15)16)9-19(11-13)17(22)18-8-14-3-2-6-23-14/h1-6,12-13H,7-11H2,(H,18,22)
InChIKeyUXWGFRFSNXSXDG-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.40
Rot. Bonds2

About 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 5304884) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound Name6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID5304884
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESO=c1cccc2n1CC1CC2CN(C(=S)NCc2cccs2)C1
InChIInChI=1S/C17H19N3OS2/c21-16-5-1-4-15-13-7-12(10-20(15)16)9-19(11-13)17(22)18-8-14-3-2-6-23-14/h1-6,12-13H,7-11H2,(H,18,22)
InChIKeyUXWGFRFSNXSXDG-UHFFFAOYSA-N
XLogP2.40
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304879
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
(1S,9S)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 124775453
N-cyclooctyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]acetamide
CID 4169838
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
dimethyl 2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]hexanedioate
CID 4303222
dimethyl (2S)-2-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
CID 162909813
dimethyl (2R)-2-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
CID 98136705
dimethyl 2-[[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]hexanedioate
CID 154809091
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11860490
2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11861453

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 5304884) is 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is O=c1cccc2n1CC1CC2CN(C(=S)NCc2cccs2)C1.
What is the InChIKey of 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is UXWGFRFSNXSXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c21-16-5-1-4-15-13-7-12(10-20(15)16)9-19(11-13)17(22)18-8-14-3-2-6-23-14/h1-6,12-13H,7-11H2,(H,18,22).
What are the key properties of 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 345.49 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 5304884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).