3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline

C14H15BrN2O2S — CID 103173254

IUPAC3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
SMILESCOc1ccnc(CSc2ccc(N)cc2Br)c1OC
InChIInChI=1S/C14H15BrN2O2S/c1-18-12-5-6-17-11(14(12)19-2)8-20-13-4-3-9(16)7-10(13)15/h3-7H,8,16H2,1-2H3
InChIKeyDJPNPLYKZXEBMB-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.74
Rot. Bonds5

About 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline

3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline (PubChem CID 103173254) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
PubChem CID103173254
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline
SMILESCOc1ccnc(CSc2ccc(N)cc2Br)c1OC
InChIInChI=1S/C14H15BrN2O2S/c1-18-12-5-6-17-11(14(12)19-2)8-20-13-4-3-9(16)7-10(13)15/h3-7H,8,16H2,1-2H3
InChIKeyDJPNPLYKZXEBMB-UHFFFAOYSA-N
XLogP3.74
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline (CID 103173254) is 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline is COc1ccnc(CSc2ccc(N)cc2Br)c1OC.
What is the InChIKey of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline?
The InChIKey is DJPNPLYKZXEBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-18-12-5-6-17-11(14(12)19-2)8-20-13-4-3-9(16)7-10(13)15/h3-7H,8,16H2,1-2H3.
What are the key properties of 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline?
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline has a molecular weight of 355.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 103173254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).