2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide

C12H19N3OS — CID 113426031

IUPAC2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(C)C(C)CO)n1
InChIInChI=1S/C12H19N3OS/c1-7-5-8(2)14-12(10(7)11(13)17)15(4)9(3)6-16/h5,9,16H,6H2,1-4H3,(H2,13,17)
InChIKeyQUELMEXQVOUPJQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.15
Rot. Bonds4

About 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide

2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 113426031) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID113426031
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(C)C(C)CO)n1
InChIInChI=1S/C12H19N3OS/c1-7-5-8(2)14-12(10(7)11(13)17)15(4)9(3)6-16/h5,9,16H,6H2,1-4H3,(H2,13,17)
InChIKeyQUELMEXQVOUPJQ-UHFFFAOYSA-N
XLogP1.15
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-4,6-dimethylpyridine-3-carbothioamide
CID 61177282
2-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-propan-2-ylamino]acetamide
CID 54989057
4,6-dimethyl-2-[methyl(pentan-2-yl)amino]pyridine-3-carboxylic acid
CID 61004727
N'-hydroxy-4,6-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridine-3-carboximidamide
CID 112660075
2-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]-N-propylacetamide
CID 61452449
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 107479877
N'-hydroxy-4,6-dimethyl-2-[methyl(pentan-3-yl)amino]pyridine-3-carboximidamide
CID 61176932
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
CID 55001700
2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 82939682
2-[furan-3-ylmethyl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61422717
N'-hydroxy-2-[1-hydroxypropan-2-yl(methyl)amino]-6-methylpyridine-4-carboximidamide
CID 137013645
2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 61175772

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide (CID 113426031) is 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N(C)C(C)CO)n1.
What is the InChIKey of 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is QUELMEXQVOUPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-7-5-8(2)14-12(10(7)11(13)17)15(4)9(3)6-16/h5,9,16H,6H2,1-4H3,(H2,13,17).
What are the key properties of 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 113426031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).