3-(3,5-dimethylanilino)pyridine-4-carbothioamide

C14H15N3S — CID 113269508

IUPAC3-(3,5-dimethylanilino)pyridine-4-carbothioamide
SMILESCc1cc(C)cc(Nc2cnccc2C(N)=S)c1
InChIInChI=1S/C14H15N3S/c1-9-5-10(2)7-11(6-9)17-13-8-16-4-3-12(13)14(15)18/h3-8,17H,1-2H3,(H2,15,18)
InChIKeyZJWLOQGHRPELRK-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.08
Rot. Bonds3

About 3-(3,5-dimethylanilino)pyridine-4-carbothioamide

3-(3,5-dimethylanilino)pyridine-4-carbothioamide (PubChem CID 113269508) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)pyridine-4-carbothioamide
PubChem CID113269508
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-(3,5-dimethylanilino)pyridine-4-carbothioamide
SMILESCc1cc(C)cc(Nc2cnccc2C(N)=S)c1
InChIInChI=1S/C14H15N3S/c1-9-5-10(2)7-11(6-9)17-13-8-16-4-3-12(13)14(15)18/h3-8,17H,1-2H3,(H2,15,18)
InChIKeyZJWLOQGHRPELRK-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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Related Compounds

3-anilinopyridine-4-carbothioamide
CID 114287995
3-(pyrimidin-5-ylamino)pyridine-4-carbothioamide
CID 107588810
3-(2,4-dimethylanilino)pyridine-4-carbothioamide
CID 114288096
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
CID 114288155
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
3-(2-ethyl-6-methylanilino)pyridine-4-carbothioamide
CID 114288025
3-(4-fluoro-2-methoxyanilino)pyridine-4-carbothioamide
CID 114288348
3-(quinolin-8-ylamino)pyridine-4-carbothioamide
CID 114288039
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)pyridine-4-carbothioamide?
The IUPAC name of 3-(3,5-dimethylanilino)pyridine-4-carbothioamide (CID 113269508) is 3-(3,5-dimethylanilino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(3,5-dimethylanilino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(3,5-dimethylanilino)pyridine-4-carbothioamide is Cc1cc(C)cc(Nc2cnccc2C(N)=S)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)pyridine-4-carbothioamide?
The InChIKey is ZJWLOQGHRPELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-5-10(2)7-11(6-9)17-13-8-16-4-3-12(13)14(15)18/h3-8,17H,1-2H3,(H2,15,18).
What are the key properties of 3-(3,5-dimethylanilino)pyridine-4-carbothioamide?
3-(3,5-dimethylanilino)pyridine-4-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 3-(3,5-dimethylanilino)pyridine-4-carbothioamide is sourced from PubChem (CID 113269508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).