3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C13H16N2O2S2 — CID 43841784

IUPAC3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCc1ccc(C)c(N2C(=S)NC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C13H16N2O2S2/c1-8-3-4-9(2)11(5-8)15-12-7-19(16,17)6-10(12)14-13(15)18/h3-5,10,12H,6-7H2,1-2H3,(H,14,18)
InChIKeyRFZCJAOONOUUFA-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.16
Rot. Bonds1

About 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 43841784) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID43841784
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCc1ccc(C)c(N2C(=S)NC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C13H16N2O2S2/c1-8-3-4-9(2)11(5-8)15-12-7-19(16,17)6-10(12)14-13(15)18/h3-5,10,12H,6-7H2,1-2H3,(H,14,18)
InChIKeyRFZCJAOONOUUFA-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 43841784) is 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is Cc1ccc(C)c(N2C(=S)NC3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is RFZCJAOONOUUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-3-4-9(2)11(5-8)15-12-7-19(16,17)6-10(12)14-13(15)18/h3-5,10,12H,6-7H2,1-2H3,(H,14,18).
What are the key properties of 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 296.42 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 43841784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).