2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide

C12H10BrFN2OS — CID 54877568

IUPAC2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
SMILESN#CC1(NC(=O)c2cc(F)ccc2Br)CCSC1
InChIInChI=1S/C12H10BrFN2OS/c13-10-2-1-8(14)5-9(10)11(17)16-12(6-15)3-4-18-7-12/h1-2,5H,3-4,7H2,(H,16,17)
InChIKeyKGJIVMLBQAQBSI-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.72
Rot. Bonds2

About 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide

2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide (PubChem CID 54877568) has the molecular formula C12H10BrFN2OS and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
PubChem CID54877568
Molecular FormulaC12H10BrFN2OS
Molecular Weight329.19 g/mol
Exact Mass327.97
IUPAC Name2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
SMILESN#CC1(NC(=O)c2cc(F)ccc2Br)CCSC1
InChIInChI=1S/C12H10BrFN2OS/c13-10-2-1-8(14)5-9(10)11(17)16-12(6-15)3-4-18-7-12/h1-2,5H,3-4,7H2,(H,16,17)
InChIKeyKGJIVMLBQAQBSI-UHFFFAOYSA-N
XLogP2.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
2-bromo-N-(4-cyano-1-methylpiperidin-4-yl)-5-fluorobenzamide
CID 60967999
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
CID 94817918
2-bromo-5-fluoro-N-(1-methylcyclohexyl)benzamide
CID 61217018
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
CID 106547595
N-(1-cyanocycloheptyl)-4-fluoro-2-methylbenzamide
CID 115746057
2-bromo-N-(1-cyanocycloheptyl)-5-methoxybenzamide
CID 60967528

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide (CID 54877568) is 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide is N#CC1(NC(=O)c2cc(F)ccc2Br)CCSC1.
What is the InChIKey of 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide?
The InChIKey is KGJIVMLBQAQBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2OS/c13-10-2-1-8(14)5-9(10)11(17)16-12(6-15)3-4-18-7-12/h1-2,5H,3-4,7H2,(H,16,17).
What are the key properties of 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide?
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide has a molecular weight of 329.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide is sourced from PubChem (CID 54877568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).