3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline

C13H13BrN2S — CID 104798043

IUPAC3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1cncc(Br)c1
InChIInChI=1S/C13H13BrN2S/c1-9-2-3-12(15)5-13(9)17-8-10-4-11(14)7-16-6-10/h2-7H,8,15H2,1H3
InChIKeyQRDHVLHHIDQWRO-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.03
Rot. Bonds3

About 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline

3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline (PubChem CID 104798043) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
PubChem CID104798043
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1cncc(Br)c1
InChIInChI=1S/C13H13BrN2S/c1-9-2-3-12(15)5-13(9)17-8-10-4-11(14)7-16-6-10/h2-7H,8,15H2,1H3
InChIKeyQRDHVLHHIDQWRO-UHFFFAOYSA-N
XLogP4.03
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 115590101
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 104922705
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]aniline
CID 79129305
3-methoxy-4-[(5-methyl-3-pyridinyl)methylsulfanyl]aniline
CID 102881474
2-[(5-bromo-3-pyridinyl)methylsulfanyl]pyridin-3-amine
CID 104797919
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline (CID 104798043) is 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)cc1SCc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline?
The InChIKey is QRDHVLHHIDQWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c1-9-2-3-12(15)5-13(9)17-8-10-4-11(14)7-16-6-10/h2-7H,8,15H2,1H3.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline?
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline has a molecular weight of 309.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 104798043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).