4-anilino-2,6-dimethylpyridine-3-carbothioamide

C14H15N3S — CID 81060687

IUPAC4-anilino-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(Nc2ccccc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H15N3S/c1-9-8-12(13(14(15)18)10(2)16-9)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,18)(H,16,17)
InChIKeyOTZDTRAARFEMIQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.08
Rot. Bonds3

About 4-anilino-2,6-dimethylpyridine-3-carbothioamide

4-anilino-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060687) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-anilino-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-anilino-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060687
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name4-anilino-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(Nc2ccccc2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H15N3S/c1-9-8-12(13(14(15)18)10(2)16-9)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,18)(H,16,17)
InChIKeyOTZDTRAARFEMIQ-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.08
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 4-anilino-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-anilino-2,6-dimethylpyridine-3-carbothioamide (CID 81060687) is 4-anilino-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-anilino-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-anilino-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(Nc2ccccc2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-anilino-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is OTZDTRAARFEMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-8-12(13(14(15)18)10(2)16-9)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 4-anilino-2,6-dimethylpyridine-3-carbothioamide?
4-anilino-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 257.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).