3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline

C10H9BrN2S2 — CID 61220458

IUPAC3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2nccs2)c(Br)c1
InChIInChI=1S/C10H9BrN2S2/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyKLLYLSXABRFYFZ-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.78
Rot. Bonds3

About 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline

3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline (PubChem CID 61220458) has the molecular formula C10H9BrN2S2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline
PubChem CID61220458
Molecular FormulaC10H9BrN2S2
Molecular Weight301.23 g/mol
Exact Mass299.94
IUPAC Name3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2nccs2)c(Br)c1
InChIInChI=1S/C10H9BrN2S2/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyKLLYLSXABRFYFZ-UHFFFAOYSA-N
XLogP3.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline (CID 61220458) is 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline is Nc1ccc(CSc2nccs2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline?
The InChIKey is KLLYLSXABRFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S2/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2.
What are the key properties of 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline?
3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline has a molecular weight of 301.23 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 61220458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).