3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one

C12H12N4OS — CID 143159868

IUPAC3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one
SMILESCN(C)c1ccnc2sc3c(c12)NC=NCC3=O
InChIInChI=1S/C12H12N4OS/c1-16(2)7-3-4-14-12-9(7)10-11(18-12)8(17)5-13-6-15-10/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeyLVDQVHBUNZSUJX-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.00
Rot. Bonds1

About 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one

3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one (PubChem CID 143159868) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one
PubChem CID143159868
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one
SMILESCN(C)c1ccnc2sc3c(c12)NC=NCC3=O
InChIInChI=1S/C12H12N4OS/c1-16(2)7-3-4-14-12-9(7)10-11(18-12)8(17)5-13-6-15-10/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeyLVDQVHBUNZSUJX-UHFFFAOYSA-N
XLogP2.00
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
The IUPAC name of 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one (CID 143159868) is 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
The canonical SMILES for 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one is CN(C)c1ccnc2sc3c(c12)NC=NCC3=O.
What is the InChIKey of 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
The InChIKey is LVDQVHBUNZSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-16(2)7-3-4-14-12-9(7)10-11(18-12)8(17)5-13-6-15-10/h3-4,6H,5H2,1-2H3,(H,13,15).
What are the key properties of 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one?
3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one has a molecular weight of 260.32 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-8-thia-6,12,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 143159868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).