6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine

C11H11BrFN3O2S — CID 116738011

IUPAC6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
SMILESNc1nc2cc(F)c(Br)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11BrFN3O2S/c12-7-3-10-9(4-8(7)13)15-11(14)16(10)6-1-2-19(17,18)5-6/h3-4,6H,1-2,5H2,(H2,14,15)
InChIKeyNOIWWBGKQFYCIO-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.88
Rot. Bonds1

About 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine

6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine (PubChem CID 116738011) has the molecular formula C11H11BrFN3O2S and a molecular weight of 348.20 g/mol. Its IUPAC name is 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine.

Molecular Properties

Compound Name6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
PubChem CID116738011
Molecular FormulaC11H11BrFN3O2S
Molecular Weight348.20 g/mol
Exact Mass346.97
IUPAC Name6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine
SMILESNc1nc2cc(F)c(Br)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11BrFN3O2S/c12-7-3-10-9(4-8(7)13)15-11(14)16(10)6-1-2-19(17,18)5-6/h3-4,6H,1-2,5H2,(H2,14,15)
InChIKeyNOIWWBGKQFYCIO-UHFFFAOYSA-N
XLogP1.88
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-cyclooctyl-6-fluorobenzimidazol-2-amine
CID 66086490
5-bromo-6-fluoro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-amine
CID 66086694
1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
CID 63923575
6-bromo-1-(2-ethylcyclohexyl)-5-fluorobenzimidazol-2-amine
CID 116738177
5-bromo-1-(2,3-dihydro-1H-inden-2-yl)-6-fluorobenzimidazol-2-amine
CID 107853135
4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)pyrrolidin-2-one
CID 114155594
5-bromo-1-(3-ethylcyclohexyl)-6-fluorobenzimidazol-2-amine
CID 66085937
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
CID 116738405
1-(1,1-dioxothian-3-yl)imidazo[4,5-c]pyridin-2-amine
CID 79296444
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737735
1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
CID 115552160
5-bromo-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazol-2-amine
CID 66087861

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine?
The IUPAC name of 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine (CID 116738011) is 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine.
What is the SMILES notation for 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine?
The canonical SMILES for 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine is Nc1nc2cc(F)c(Br)cc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine?
The InChIKey is NOIWWBGKQFYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O2S/c12-7-3-10-9(4-8(7)13)15-11(14)16(10)6-1-2-19(17,18)5-6/h3-4,6H,1-2,5H2,(H2,14,15).
What are the key properties of 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine?
6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine has a molecular weight of 348.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1,1-dioxothiolan-3-yl)-5-fluorobenzimidazol-2-amine is sourced from PubChem (CID 116738011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).