6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide

C13H12BrN3S — CID 64588029

IUPAC6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide
SMILESCc1cc(Br)ccc1Nc1cccc(C(N)=S)n1
InChIInChI=1S/C13H12BrN3S/c1-8-7-9(14)5-6-10(8)16-12-4-2-3-11(17-12)13(15)18/h2-7H,1H3,(H2,15,18)(H,16,17)
InChIKeyUQFPYXDACHUIKO-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.53
Rot. Bonds3

About 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide

6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide (PubChem CID 64588029) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide
PubChem CID64588029
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide
SMILESCc1cc(Br)ccc1Nc1cccc(C(N)=S)n1
InChIInChI=1S/C13H12BrN3S/c1-8-7-9(14)5-6-10(8)16-12-4-2-3-11(17-12)13(15)18/h2-7H,1H3,(H2,15,18)(H,16,17)
InChIKeyUQFPYXDACHUIKO-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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Related Compounds

2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
6-N-(4-bromo-2-methylphenyl)-2-N-ethylpyridine-2,6-diamine
CID 80759261
6-(2-bromo-5-chloroanilino)pyridine-2-carbothioamide
CID 81270758
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide
CID 64589642
6-(2-ethyl-6-methylanilino)pyridine-2-carbothioamide
CID 64588022
6-(5-bromo-2-methylphenoxy)pyridine-2-carbothioamide
CID 107283847
N-(4-bromo-2-methylphenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80920057
N-[6-(4-bromo-2-methylanilino)pyridazin-3-yl]acetamide
CID 113050148
6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide
CID 115377701
6-(3-ethylanilino)pyridine-2-carbothioamide
CID 64588428
6-[(1-methylpyrazol-4-yl)amino]pyridine-2-carbothioamide
CID 64588633

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide?
The IUPAC name of 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide (CID 64588029) is 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide?
The canonical SMILES for 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide is Cc1cc(Br)ccc1Nc1cccc(C(N)=S)n1.
What is the InChIKey of 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide?
The InChIKey is UQFPYXDACHUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-8-7-9(14)5-6-10(8)16-12-4-2-3-11(17-12)13(15)18/h2-7H,1H3,(H2,15,18)(H,16,17).
What are the key properties of 6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide?
6-(4-bromo-2-methylanilino)pyridine-2-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-(4-bromo-2-methylanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 64588029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).