2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide

C17H21N3S — CID 81060056

IUPAC2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide
SMILESCCC(Nc1cc(C)nc(C)c1C(N)=S)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-4-14(13-8-6-5-7-9-13)20-15-10-11(2)19-12(3)16(15)17(18)21/h5-10,14H,4H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyVBHVUBFVHXFNPA-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.90
Rot. Bonds5

About 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide

2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide (PubChem CID 81060056) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide
PubChem CID81060056
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide
SMILESCCC(Nc1cc(C)nc(C)c1C(N)=S)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-4-14(13-8-6-5-7-9-13)20-15-10-11(2)19-12(3)16(15)17(18)21/h5-10,14H,4H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyVBHVUBFVHXFNPA-UHFFFAOYSA-N
XLogP3.90
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.90
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

2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581
4-anilino-2,6-dimethylpyridine-3-carbothioamide
CID 81060687
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
2,6-dimethyl-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyridine-3-carbothioamide
CID 81036465
2,6-dimethyl-4-(2-propylanilino)pyridine-3-carbothioamide
CID 81060217
2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
CID 81061153
4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054817
2,6-dimethyl-4-(2-methylpentan-2-ylamino)pyridine-3-carbothioamide
CID 113471759
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide
CID 81053939
2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
CID 106896306

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide (CID 81060056) is 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide is CCC(Nc1cc(C)nc(C)c1C(N)=S)c1ccccc1.
What is the InChIKey of 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide?
The InChIKey is VBHVUBFVHXFNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-4-14(13-8-6-5-7-9-13)20-15-10-11(2)19-12(3)16(15)17(18)21/h5-10,14H,4H2,1-3H3,(H2,18,21)(H,19,20).
What are the key properties of 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 81060056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).