11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C10H11N3OS2 — CID 820082

IUPAC11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1
InChIInChI=1S/C10H11N3OS2/c1-13-3-2-5-6(4-13)16-9-7(5)8(14)11-10(15)12-9/h2-4H2,1H3,(H2,11,12,14,15)
InChIKeyGOJCRDIMJGBDOM-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.64
Rot. Bonds

About 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 820082) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID820082
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1
InChIInChI=1S/C10H11N3OS2/c1-13-3-2-5-6(4-13)16-9-7(5)8(14)11-10(15)12-9/h2-4H2,1H3,(H2,11,12,14,15)
InChIKeyGOJCRDIMJGBDOM-UHFFFAOYSA-N
XLogP1.64
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 54857758
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
5-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 135567026
7-methyl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 58523931
5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 17017780
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 46202822
4-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-one
CID 4021748
3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 86624078
11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione
CID 4743396
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
5-hydrazinyl-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 31887726
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3792546

Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 820082) is 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3[nH]c(=S)[nH]c(=O)c23)C1.
What is the InChIKey of 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is GOJCRDIMJGBDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c1-13-3-2-5-6(4-13)16-9-7(5)8(14)11-10(15)12-9/h2-4H2,1H3,(H2,11,12,14,15).
What are the key properties of 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 820082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).