6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide

C13H12BrN3S — CID 43806035

IUPAC6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide
SMILESCc1ccc(Br)cc1Nc1ccc(C(N)=S)cn1
InChIInChI=1S/C13H12BrN3S/c1-8-2-4-10(14)6-11(8)17-12-5-3-9(7-16-12)13(15)18/h2-7H,1H3,(H2,15,18)(H,16,17)
InChIKeySSUDIPWMPUOVKQ-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.53
Rot. Bonds3

About 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide

6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide (PubChem CID 43806035) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide
PubChem CID43806035
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide
SMILESCc1ccc(Br)cc1Nc1ccc(C(N)=S)cn1
InChIInChI=1S/C13H12BrN3S/c1-8-2-4-10(14)6-11(8)17-12-5-3-9(7-16-12)13(15)18/h2-7H,1H3,(H2,15,18)(H,16,17)
InChIKeySSUDIPWMPUOVKQ-UHFFFAOYSA-N
XLogP3.53
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide?
The IUPAC name of 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide (CID 43806035) is 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide is Cc1ccc(Br)cc1Nc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide?
The InChIKey is SSUDIPWMPUOVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-8-2-4-10(14)6-11(8)17-12-5-3-9(7-16-12)13(15)18/h2-7H,1H3,(H2,15,18)(H,16,17).
What are the key properties of 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide?
6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide has a molecular weight of 322.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 43806035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).