2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide

C13H11Br2N3OS — CID 103414374

IUPAC2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
SMILESCOc1cc(Nc2ncccc2C(N)=S)c(Br)cc1Br
InChIInChI=1S/C13H11Br2N3OS/c1-19-11-6-10(8(14)5-9(11)15)18-13-7(12(16)20)3-2-4-17-13/h2-6H,1H3,(H2,16,20)(H,17,18)
InChIKeyNNSIVURDAMYRSB-UHFFFAOYSA-N
MW417.13 g/mol
LogP3.99
Rot. Bonds4

About 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide

2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide (PubChem CID 103414374) has the molecular formula C13H11Br2N3OS and a molecular weight of 417.13 g/mol. Its IUPAC name is 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
PubChem CID103414374
Molecular FormulaC13H11Br2N3OS
Molecular Weight417.13 g/mol
Exact Mass414.90
IUPAC Name2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
SMILESCOc1cc(Nc2ncccc2C(N)=S)c(Br)cc1Br
InChIInChI=1S/C13H11Br2N3OS/c1-19-11-6-10(8(14)5-9(11)15)18-13-7(12(16)20)3-2-4-17-13/h2-6H,1H3,(H2,16,20)(H,17,18)
InChIKeyNNSIVURDAMYRSB-UHFFFAOYSA-N
XLogP3.99
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163
2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
CID 107635647
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82867417
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
CID 107635581
2-(2-methoxyanilino)pyridine-3-carboximidamide
CID 82253401
2-[(2,4-dibromo-5-methoxyanilino)methyl]benzamide
CID 103413096
2-(2-methoxyphenoxy)pyridine-3-carbothioamide
CID 24702703
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791
4-N-(2,4-dibromo-5-methoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 103417160

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide?
The IUPAC name of 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide (CID 103414374) is 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide is COc1cc(Nc2ncccc2C(N)=S)c(Br)cc1Br.
What is the InChIKey of 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide?
The InChIKey is NNSIVURDAMYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N3OS/c1-19-11-6-10(8(14)5-9(11)15)18-13-7(12(16)20)3-2-4-17-13/h2-6H,1H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide?
2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide has a molecular weight of 417.13 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 103414374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).