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

C21H24N2O2S2 — CID 43839613

IUPAC2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccc(C)c(C)c3)=NC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14-4-8-18(9-5-14)23-20-13-27(24,25)12-19(20)22-21(23)26-11-17-7-6-15(2)16(3)10-17/h4-10,19-20H,11-13H2,1-3H3
InChIKeyMJGZZEHJAHSOBW-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.89
Rot. Bonds3

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

2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839613) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839613
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3ccc(C)c(C)c3)=NC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14-4-8-18(9-5-14)23-20-13-27(24,25)12-19(20)22-21(23)26-11-17-7-6-15(2)16(3)10-17/h4-10,19-20H,11-13H2,1-3H3
InChIKeyMJGZZEHJAHSOBW-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839613) is 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(N2C(SCc3ccc(C)c(C)c3)=NC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is MJGZZEHJAHSOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14-4-8-18(9-5-14)23-20-13-27(24,25)12-19(20)22-21(23)26-11-17-7-6-15(2)16(3)10-17/h4-10,19-20H,11-13H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-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 2-[(3,4-dimethylphenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).