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

C19H19FN2O2S2 — CID 43839244

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3cccc(F)c3)=NC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H19FN2O2S2/c1-13-5-7-16(8-6-13)22-18-12-26(23,24)11-17(18)21-19(22)25-10-14-3-2-4-15(20)9-14/h2-9,17-18H,10-12H2,1H3
InChIKeyRXZFAKRGHSJWBD-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.41
Rot. Bonds3

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

2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 43839244) has the molecular formula C19H19FN2O2S2 and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID43839244
Molecular FormulaC19H19FN2O2S2
Molecular Weight390.51 g/mol
Exact Mass390.09
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(N2C(SCc3cccc(F)c3)=NC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H19FN2O2S2/c1-13-5-7-16(8-6-13)22-18-12-26(23,24)11-17(18)21-19(22)25-10-14-3-2-4-15(20)9-14/h2-9,17-18H,10-12H2,1H3
InChIKeyRXZFAKRGHSJWBD-UHFFFAOYSA-N
XLogP3.41
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 43839244) is 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(N2C(SCc3cccc(F)c3)=NC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is RXZFAKRGHSJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S2/c1-13-5-7-16(8-6-13)22-18-12-26(23,24)11-17(18)21-19(22)25-10-14-3-2-4-15(20)9-14/h2-9,17-18H,10-12H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 390.51 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 43839244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).