12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C12H15N3OS2 — CID 5471815

IUPAC12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2sc3[nH]c(=S)n(C)c(=O)c3c2C1
InChIInChI=1S/C12H15N3OS2/c1-3-15-5-4-8-7(6-15)9-10(18-8)13-12(17)14(2)11(9)16/h3-6H2,1-2H3,(H,13,17)
InChIKeyULVGXYJDYYXGGD-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.04
Rot. Bonds1

About 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 5471815) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID5471815
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2sc3[nH]c(=S)n(C)c(=O)c3c2C1
InChIInChI=1S/C12H15N3OS2/c1-3-15-5-4-8-7(6-15)9-10(18-8)13-12(17)14(2)11(9)16/h3-6H2,1-2H3,(H,13,17)
InChIKeyULVGXYJDYYXGGD-UHFFFAOYSA-N
XLogP2.04
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7-hexahydro-3-methyl-2-thioxo-
CID 899318
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-Allyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 823238
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-(2-methoxyethyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3565925
6-ethyl-6-methyl-5,8-dihydro-1H-thiopyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione
CID 657862

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 5471815) is 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2sc3[nH]c(=S)n(C)c(=O)c3c2C1.
What is the InChIKey of 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ULVGXYJDYYXGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-3-15-5-4-8-7(6-15)9-10(18-8)13-12(17)14(2)11(9)16/h3-6H2,1-2H3,(H,13,17).
What are the key properties of 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 281.41 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-4-methyl-5-sulfanylidene-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 5471815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).