5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione

C16H20N4O2S2 — CID 58564886

IUPAC5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione
SMILESCC(C)(C)n1ncc2c(c1=O)Sc1c(cnn(C(C)(C)C)c1=O)S2
InChIInChI=1S/C16H20N4O2S2/c1-15(2,3)19-13(21)11-9(7-17-19)23-10-8-18-20(16(4,5)6)14(22)12(10)24-11/h7-8H,1-6H3
InChIKeyHSCLLPZITXWWEC-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.93
Rot. Bonds

About 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione

5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione (PubChem CID 58564886) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione.

Molecular Properties

Compound Name5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione
PubChem CID58564886
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione
SMILESCC(C)(C)n1ncc2c(c1=O)Sc1c(cnn(C(C)(C)C)c1=O)S2
InChIInChI=1S/C16H20N4O2S2/c1-15(2,3)19-13(21)11-9(7-17-19)23-10-8-18-20(16(4,5)6)14(22)12(10)24-11/h7-8H,1-6H3
InChIKeyHSCLLPZITXWWEC-UHFFFAOYSA-N
XLogP2.93
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione with MolForge

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Related Compounds

2-tert-butyl-4,5-dimethylpyridazin-3-one
CID 58336945
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
CID 54686946
2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile
CID 19081414
2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 71937201
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one
CID 70353710
5-tert-butyl-3-methylimidazo[4,5-d]pyridazin-4-one
CID 139494824
(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate
CID 118223516
1-tert-butyl-5-chloropyrazol-4-amine
CID 115014238
4-bromo-1-tert-butyl-5-chloropyrazole
CID 115042322
1-tert-butyl-6-oxopyridazine-4-carbaldehyde
CID 84657350
2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
CID 66547482

Frequently Asked Questions

What is the IUPAC name of 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione?
The IUPAC name of 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione (CID 58564886) is 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione.
What is the SMILES notation for 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione?
The canonical SMILES for 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione is CC(C)(C)n1ncc2c(c1=O)Sc1c(cnn(C(C)(C)C)c1=O)S2.
What is the InChIKey of 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione?
The InChIKey is HSCLLPZITXWWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-15(2,3)19-13(21)11-9(7-17-19)23-10-8-18-20(16(4,5)6)14(22)12(10)24-11/h7-8H,1-6H3.
What are the key properties of 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione?
5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione has a molecular weight of 364.50 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione is sourced from PubChem (CID 58564886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).