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

C12H12BrFN2O2S2 — CID 116737735

IUPAC5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC(n2c(=S)[nH]c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C12H12BrFN2O2S2/c13-8-4-11-10(5-9(8)14)15-12(19)16(11)7-2-1-3-20(17,18)6-7/h4-5,7H,1-3,6H2,(H,15,19)
InChIKeyWDWGBGNSGHJBSG-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.35
Rot. Bonds1

About 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737735) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737735
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC(n2c(=S)[nH]c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C12H12BrFN2O2S2/c13-8-4-11-10(5-9(8)14)15-12(19)16(11)7-2-1-3-20(17,18)6-7/h4-5,7H,1-3,6H2,(H,15,19)
InChIKeyWDWGBGNSGHJBSG-UHFFFAOYSA-N
XLogP3.35
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(1,1-dioxothian-3-yl)-1H-benzimidazole-2-thione
CID 63923374
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
3-(1,1-dioxothian-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 63923568
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
5-bromo-3-cyclopropyl-6-fluoro-1H-benzimidazol-2-one
CID 177301925
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455
5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 116737799
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
CID 116738011
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione (CID 116737735) is 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione is O=S1(=O)CCCC(n2c(=S)[nH]c3cc(F)c(Br)cc32)C1.
What is the InChIKey of 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is WDWGBGNSGHJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c13-8-4-11-10(5-9(8)14)15-12(19)16(11)7-2-1-3-20(17,18)6-7/h4-5,7H,1-3,6H2,(H,15,19).
What are the key properties of 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 379.28 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).