N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline

C13H14BrNOS2 — CID 75385435

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cccc(NCc2ccc(Br)s2)c1
InChIInChI=1S/C13H14BrNOS2/c1-18(16)9-10-3-2-4-11(7-10)15-8-12-5-6-13(14)17-12/h2-7,15H,8-9H2,1H3
InChIKeyDDXCYIUJRCPJFF-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.00
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline

N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline (PubChem CID 75385435) has the molecular formula C13H14BrNOS2 and a molecular weight of 344.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
PubChem CID75385435
Molecular FormulaC13H14BrNOS2
Molecular Weight344.30 g/mol
Exact Mass342.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cccc(NCc2ccc(Br)s2)c1
InChIInChI=1S/C13H14BrNOS2/c1-18(16)9-10-3-2-4-11(7-10)15-8-12-5-6-13(14)17-12/h2-7,15H,8-9H2,1H3
InChIKeyDDXCYIUJRCPJFF-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691850
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
2-bromo-5-[[3-(sulfamoylamino)anilino]methyl]thiophene
CID 43742009
3-[(5-bromothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 43725444
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
CID 116925874
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
CID 97236765
N-[(2-methylquinolin-6-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 124621316
N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 122150026
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
N-[(1-benzylpyrazol-4-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236747
3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one
CID 97236761

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline (CID 75385435) is N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline is CS(=O)Cc1cccc(NCc2ccc(Br)s2)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline?
The InChIKey is DDXCYIUJRCPJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS2/c1-18(16)9-10-3-2-4-11(7-10)15-8-12-5-6-13(14)17-12/h2-7,15H,8-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline?
N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline has a molecular weight of 344.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 75385435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).