5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione

C12H12BrFN2O2S2 — CID 116737668

IUPAC5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C12H12BrFN2O2S2/c13-8-3-11-10(4-9(8)14)15-12(19)16(11)5-7-1-2-20(17,18)6-7/h3-4,7H,1-2,5-6H2,(H,15,19)
InChIKeyYXDYJVVHLYABMF-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.04
Rot. Bonds2

About 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737668) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737668
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C12H12BrFN2O2S2/c13-8-3-11-10(4-9(8)14)15-12(19)16(11)5-7-1-2-20(17,18)6-7/h3-4,7H,1-2,5-6H2,(H,15,19)
InChIKeyYXDYJVVHLYABMF-UHFFFAOYSA-N
XLogP3.04
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.04
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

5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737735
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 66087321
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (CID 116737668) is 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is O=S1(=O)CCC(Cn2c(=S)[nH]c3cc(F)c(Br)cc32)C1.
What is the InChIKey of 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is YXDYJVVHLYABMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c13-8-3-11-10(4-9(8)14)15-12(19)16(11)5-7-1-2-20(17,18)6-7/h3-4,7H,1-2,5-6H2,(H,15,19).
What are the key properties of 5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 379.28 g/mol, XLogP of 3.04, 2 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-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).