5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide

C14H15N3O2S — CID 115488099

IUPAC5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)nc2)cc1OC
InChIInChI=1S/C14H15N3O2S/c1-18-12-6-4-9(7-13(12)19-2)17-10-3-5-11(14(15)20)16-8-10/h3-8,17H,1-2H3,(H2,15,20)
InChIKeyBCAUCTFMMWVAIC-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.48
Rot. Bonds5

About 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide

5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide (PubChem CID 115488099) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide
PubChem CID115488099
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)nc2)cc1OC
InChIInChI=1S/C14H15N3O2S/c1-18-12-6-4-9(7-13(12)19-2)17-10-3-5-11(14(15)20)16-8-10/h3-8,17H,1-2H3,(H2,15,20)
InChIKeyBCAUCTFMMWVAIC-UHFFFAOYSA-N
XLogP2.48
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-(4-fluoro-3-methylanilino)pyridine-2-carbothioamide
CID 113320917
5-(4-methoxy-2-methylanilino)pyridine-2-carbothioamide
CID 115488550
5-(3,4-dimethoxyanilino)-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109198682
5-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82868325
5-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 103292610
5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
CID 115488112
5-(2,5-dimethylanilino)pyridine-2-carbothioamide
CID 115488139
5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-2-carbothioamide
CID 115488387
N-[5-(3,4-dimethoxyanilino)-2-pyridinyl]-4-fluorobenzamide
CID 113034755
N-[5-(3,4-dimethoxyanilino)-2-pyridinyl]-2,2-dimethylpropanamide
CID 113034745
5-(4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 115488157

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide?
The IUPAC name of 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide (CID 115488099) is 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide is COc1ccc(Nc2ccc(C(N)=S)nc2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide?
The InChIKey is BCAUCTFMMWVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-18-12-6-4-9(7-13(12)19-2)17-10-3-5-11(14(15)20)16-8-10/h3-8,17H,1-2H3,(H2,15,20).
What are the key properties of 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide?
5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide has a molecular weight of 289.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 115488099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).