3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C11H11BrN2O2S2 — CID 3706031

IUPAC3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)CC2NC(=S)N(c3cccc(Br)c3)C2C1
InChIInChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
InChIKeyBKUSPAWVPHUXGK-UHFFFAOYSA-N
MW347.26 g/mol
LogP1.31
Rot. Bonds1

About 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 3706031) has the molecular formula C11H11BrN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID3706031
Molecular FormulaC11H11BrN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.94
IUPAC Name3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)CC2NC(=S)N(c3cccc(Br)c3)C2C1
InChIInChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
InChIKeyBKUSPAWVPHUXGK-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
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-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 3706031) is 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is O=S1(=O)CC2NC(=S)N(c3cccc(Br)c3)C2C1.
What is the InChIKey of 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is BKUSPAWVPHUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17).
What are the key properties of 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 347.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 3706031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).