12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C12H14N2O2S2 — CID 657862

IUPAC12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1
InChIInChI=1S/C12H14N2O2S2/c1-3-12(2)4-6-7(5-17-12)18-10-8(6)9(15)13-11(16)14-10/h3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyJUQCFBFVMLSKFD-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.24
Rot. Bonds1

About 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 657862) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID657862
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1
InChIInChI=1S/C12H14N2O2S2/c1-3-12(2)4-6-7(5-17-12)18-10-8(6)9(15)13-11(16)14-10/h3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyJUQCFBFVMLSKFD-UHFFFAOYSA-N
XLogP2.24
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 812443
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3,7-dimethyl-2-thioxo-
CID 2920461
7-tert-Butyl-3-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 4529187
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7,8,9-octahydro-3-ethyl-2-thioxo-
CID 1550060
3-amino-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 831507
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7-hexahydro-3-methyl-2-thioxo-
CID 899318
5,6-Dibutyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 11020941
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
4-(3-Methoxypropyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2431987
3-methyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 3746307

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 657862) is 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1.
What is the InChIKey of 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is JUQCFBFVMLSKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-3-12(2)4-6-7(5-17-12)18-10-8(6)9(15)13-11(16)14-10/h3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 282.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 657862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).