N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide

C13H11BrFNOS2 — CID 107026057

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H11BrFNOS2/c1-16(6-10-5-9(14)7-19-10)13(17)8-2-3-11(15)12(18)4-8/h2-5,7,18H,6H2,1H3
InChIKeyJFTFDDUJHAEREU-UHFFFAOYSA-N
MW360.27 g/mol
LogP4.21
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide (PubChem CID 107026057) has the molecular formula C13H11BrFNOS2 and a molecular weight of 360.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
PubChem CID107026057
Molecular FormulaC13H11BrFNOS2
Molecular Weight360.27 g/mol
Exact Mass358.94
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C13H11BrFNOS2/c1-16(6-10-5-9(14)7-19-10)13(17)8-2-3-11(15)12(18)4-8/h2-5,7,18H,6H2,1H3
InChIKeyJFTFDDUJHAEREU-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
CID 48858058
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64950094
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712082
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1H-indazole-6-carboxamide
CID 62921447
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55742591

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide (CID 107026057) is N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide?
The InChIKey is JFTFDDUJHAEREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS2/c1-16(6-10-5-9(14)7-19-10)13(17)8-2-3-11(15)12(18)4-8/h2-5,7,18H,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide has a molecular weight of 360.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide is sourced from PubChem (CID 107026057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).