3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C21H24N2O2S2 — CID 43839513

IUPAC3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(CSC2=NC3CS(=O)(=O)CC3N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14-4-7-17(8-5-14)11-26-21-22-18-12-27(24,25)13-20(18)23(21)19-9-6-15(2)10-16(19)3/h4-10,18,20H,11-13H2,1-3H3
InChIKeyIHKSTVZGIXQJMR-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.89
Rot. Bonds3

About 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839513) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839513
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(CSC2=NC3CS(=O)(=O)CC3N2c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14-4-7-17(8-5-14)11-26-21-22-18-12-27(24,25)13-20(18)23(21)19-9-6-15(2)10-16(19)3/h4-10,18,20H,11-13H2,1-3H3
InChIKeyIHKSTVZGIXQJMR-UHFFFAOYSA-N
XLogP3.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-3-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883274
2-benzylsulfanyl-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839465
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883255
2-[[(3aS,6aR)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41064221
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839564
2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839613
(3aS,6aR)-2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884422
(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884018
(3aS,6aS)-3-(2,5-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883116
2-[[(3aS,6aS)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883591
3-(2,5-dimethylphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839240
(3aS,6aS)-2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884287

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839513) is 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(CSC2=NC3CS(=O)(=O)CC3N2c2ccc(C)cc2C)cc1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is IHKSTVZGIXQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14-4-7-17(8-5-14)11-26-21-22-18-12-27(24,25)13-20(18)23(21)19-9-6-15(2)10-16(19)3/h4-10,18,20H,11-13H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 400.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).