5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide

C12H17N3O2S — CID 63749552

IUPAC5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
SMILESCOCC(C)N(C)C(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H17N3O2S/c1-8(7-17-3)15(2)12(16)10-5-4-9(6-14-10)11(13)18/h4-6,8H,7H2,1-3H3,(H2,13,18)
InChIKeyLHTNKMCOQHYQER-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.82
Rot. Bonds5

About 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide

5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide (PubChem CID 63749552) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
PubChem CID63749552
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
SMILESCOCC(C)N(C)C(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H17N3O2S/c1-8(7-17-3)15(2)12(16)10-5-4-9(6-14-10)11(13)18/h4-6,8H,7H2,1-3H3,(H2,13,18)
InChIKeyLHTNKMCOQHYQER-UHFFFAOYSA-N
XLogP0.82
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 54946736
5-carbamothioyl-N-(2-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 55230597
N-(1-methoxypropan-2-yl)-N-methyl-5-(propylamino)pyridine-2-carboxamide
CID 104640516
6-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-3-carboxamide
CID 62236454
methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate
CID 63749737
N-ethyl-5-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)pyridine-2-carboxamide
CID 76951900
5-carbamothioyl-N-(2-ethoxyethyl)-N-ethylpyridine-2-carboxamide
CID 55231172
5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 63748322
methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate
CID 63749201
N-(1-methoxypropan-2-yl)-N-methyl-5-(methylamino)pyrazine-2-carboxamide
CID 107374798
5-carbamothioyl-N-(3-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 114230215
4-hydroxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61452521

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide (CID 63749552) is 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide is COCC(C)N(C)C(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide?
The InChIKey is LHTNKMCOQHYQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(7-17-3)15(2)12(16)10-5-4-9(6-14-10)11(13)18/h4-6,8H,7H2,1-3H3,(H2,13,18).
What are the key properties of 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide?
5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 63749552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).