3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C15H20N2OS — CID 170411221

IUPAC3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)C1(C(C)C)CCc2sc3nc[nH]c(=O)c3c21
InChIInChI=1S/C15H20N2OS/c1-8(2)15(9(3)4)6-5-10-12(15)11-13(18)16-7-17-14(11)19-10/h7-9H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyNJTFLWNCOXKXSJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.48
Rot. Bonds2

About 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 170411221) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID170411221
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)C1(C(C)C)CCc2sc3nc[nH]c(=O)c3c21
InChIInChI=1S/C15H20N2OS/c1-8(2)15(9(3)4)6-5-10-12(15)11-13(18)16-7-17-14(11)19-10/h7-9H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyNJTFLWNCOXKXSJ-UHFFFAOYSA-N
XLogP3.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 170411221) is 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)C1(C(C)C)CCc2sc3nc[nH]c(=O)c3c21.
What is the InChIKey of 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is NJTFLWNCOXKXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-8(2)15(9(3)4)6-5-10-12(15)11-13(18)16-7-17-14(11)19-10/h7-9H,5-6H2,1-4H3,(H,16,17,18).
What are the key properties of 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 276.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 170411221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).