3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C17H15BrN2O2S2 — CID 2945564

IUPAC3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)CC2C(C1)N(c1ccc(Br)cc1)C(=S)N2c1ccccc1
InChIInChI=1S/C17H15BrN2O2S2/c18-12-6-8-14(9-7-12)20-16-11-24(21,22)10-15(16)19(17(20)23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2
InChIKeyNHQFKXRZKIVZLE-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.23
Rot. Bonds2

About 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 2945564) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID2945564
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)CC2C(C1)N(c1ccc(Br)cc1)C(=S)N2c1ccccc1
InChIInChI=1S/C17H15BrN2O2S2/c18-12-6-8-14(9-7-12)20-16-11-24(21,22)10-15(16)19(17(20)23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2
InChIKeyNHQFKXRZKIVZLE-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
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-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 2945564) is 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is O=S1(=O)CC2C(C1)N(c1ccc(Br)cc1)C(=S)N2c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is NHQFKXRZKIVZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c18-12-6-8-14(9-7-12)20-16-11-24(21,22)10-15(16)19(17(20)23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2.
What are the key properties of 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 423.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 2945564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).