3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline

C12H14BrN3S — CID 82841475

IUPAC3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCn1cncc1CSc1ccc(N)cc1Br
InChIInChI=1S/C12H14BrN3S/c1-2-16-8-15-6-10(16)7-17-12-4-3-9(14)5-11(12)13/h3-6,8H,2,7,14H2,1H3
InChIKeyFSXWHVACOPWAPD-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.54
Rot. Bonds4

About 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline

3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 82841475) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID82841475
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCn1cncc1CSc1ccc(N)cc1Br
InChIInChI=1S/C12H14BrN3S/c1-2-16-8-15-6-10(16)7-17-12-4-3-9(14)5-11(12)13/h3-6,8H,2,7,14H2,1H3
InChIKeyFSXWHVACOPWAPD-UHFFFAOYSA-N
XLogP3.54
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline (CID 82841475) is 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline is CCn1cncc1CSc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is FSXWHVACOPWAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-2-16-8-15-6-10(16)7-17-12-4-3-9(14)5-11(12)13/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline?
3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 312.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82841475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).