6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione

C12H13BrN2O2S2 — CID 63923374

IUPAC6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC(n2c(=S)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C12H13BrN2O2S2/c13-8-3-4-11-10(6-8)14-12(18)15(11)9-2-1-5-19(16,17)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,18)
InChIKeyDUNVZXBCSSYLSU-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.21
Rot. Bonds1

About 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione

6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione (PubChem CID 63923374) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione
PubChem CID63923374
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC(n2c(=S)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C12H13BrN2O2S2/c13-8-3-4-11-10(6-8)14-12(18)15(11)9-2-1-5-19(16,17)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,18)
InChIKeyDUNVZXBCSSYLSU-UHFFFAOYSA-N
XLogP3.21
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione (CID 63923374) is 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione is O=S1(=O)CCCC(n2c(=S)[nH]c3cc(Br)ccc32)C1.
What is the InChIKey of 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is DUNVZXBCSSYLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c13-8-3-4-11-10(6-8)14-12(18)15(11)9-2-1-5-19(16,17)7-9/h3-4,6,9H,1-2,5,7H2,(H,14,18).
What are the key properties of 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione?
6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 361.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63923374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).