N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline

C12H10BrF2NS2 — CID 43673183

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccc(NCc2cc(Br)cs2)cc1
InChIInChI=1S/C12H10BrF2NS2/c13-8-5-11(17-7-8)6-16-9-1-3-10(4-2-9)18-12(14)15/h1-5,7,12,16H,6H2
InChIKeyCGYHLSBVVWXRCG-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.44
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline

N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline (PubChem CID 43673183) has the molecular formula C12H10BrF2NS2 and a molecular weight of 350.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
PubChem CID43673183
Molecular FormulaC12H10BrF2NS2
Molecular Weight350.25 g/mol
Exact Mass348.94
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccc(NCc2cc(Br)cs2)cc1
InChIInChI=1S/C12H10BrF2NS2/c13-8-5-11(17-7-8)6-16-9-1-3-10(4-2-9)18-12(14)15/h1-5,7,12,16H,6H2
InChIKeyCGYHLSBVVWXRCG-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
CID 79614426
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)benzamide
CID 47250267
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 62086078
4-(difluoromethylsulfanyl)-N-(thiophen-3-ylmethyl)aniline
CID 43673080
1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 115586166
N-[(4-bromothiophen-2-yl)methyl]naphthalen-2-amine
CID 43680355
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 113295715
4-(difluoromethylsulfanyl)-N-[(2,4-difluorophenyl)methyl]aniline
CID 43673053
N-[(4-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-amine
CID 113345249
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline (CID 43673183) is N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline is FC(F)Sc1ccc(NCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The InChIKey is CGYHLSBVVWXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NS2/c13-8-5-11(17-7-8)6-16-9-1-3-10(4-2-9)18-12(14)15/h1-5,7,12,16H,6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline has a molecular weight of 350.25 g/mol, XLogP of 5.44, 5 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-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 43673183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).