6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide

C14H16N4S — CID 115377701

IUPAC6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide
SMILESCN(C)c1cccc(Nc2cccc(C(N)=S)n2)c1
InChIInChI=1S/C14H16N4S/c1-18(2)11-6-3-5-10(9-11)16-13-8-4-7-12(17-13)14(15)19/h3-9H,1-2H3,(H2,15,19)(H,16,17)
InChIKeyIFXVNTKXOPRSBE-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.53
Rot. Bonds4

About 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide

6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide (PubChem CID 115377701) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide
PubChem CID115377701
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide
SMILESCN(C)c1cccc(Nc2cccc(C(N)=S)n2)c1
InChIInChI=1S/C14H16N4S/c1-18(2)11-6-3-5-10(9-11)16-13-8-4-7-12(17-13)14(15)19/h3-9H,1-2H3,(H2,15,19)(H,16,17)
InChIKeyIFXVNTKXOPRSBE-UHFFFAOYSA-N
XLogP2.53
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)anilino]pyridine-2-carbothioamide?
The IUPAC name of 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide (CID 115377701) is 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide is CN(C)c1cccc(Nc2cccc(C(N)=S)n2)c1.
What is the InChIKey of 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide?
The InChIKey is IFXVNTKXOPRSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-18(2)11-6-3-5-10(9-11)16-13-8-4-7-12(17-13)14(15)19/h3-9H,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide?
6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)anilino]pyridine-2-carbothioamide is sourced from PubChem (CID 115377701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).