3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C14H18N2O3S — CID 20936723

IUPAC3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cc(C)cc(N2C(=O)N(C)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C14H18N2O3S/c1-9-4-10(2)6-11(5-9)16-13-8-20(18,19)7-12(13)15(3)14(16)17/h4-6,12-13H,7-8H2,1-3H3
InChIKeyZSTBFCQDBDNFMF-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.34
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 20936723) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID20936723
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1cc(C)cc(N2C(=O)N(C)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C14H18N2O3S/c1-9-4-10(2)6-11(5-9)16-13-8-20(18,19)7-12(13)15(3)14(16)17/h4-6,12-13H,7-8H2,1-3H3
InChIKeyZSTBFCQDBDNFMF-UHFFFAOYSA-N
XLogP1.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
(3aS,6aR)-1-(2-chlorophenyl)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 27307817
(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246087
(3aS,6aS)-3-(3,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660533
(3aR,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92692855
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
4-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543455
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
1-(3-bromophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749554
4-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543459
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1382652

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 20936723) is 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1cc(C)cc(N2C(=O)N(C)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is ZSTBFCQDBDNFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-4-10(2)6-11(5-9)16-13-8-20(18,19)7-12(13)15(3)14(16)17/h4-6,12-13H,7-8H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 294.38 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 20936723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).