5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide

C12H17N3O2S — CID 63748322

IUPAC5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
SMILESCOCCCCNC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H17N3O2S/c1-17-7-3-2-6-14-12(16)10-5-4-9(8-15-10)11(13)18/h4-5,8H,2-3,6-7H2,1H3,(H2,13,18)(H,14,16)
InChIKeyAKQFJUDXROIVSY-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.87
Rot. Bonds7

About 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide

5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide (PubChem CID 63748322) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
PubChem CID63748322
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
SMILESCOCCCCNC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H17N3O2S/c1-17-7-3-2-6-14-12(16)10-5-4-9(8-15-10)11(13)18/h4-5,8H,2-3,6-7H2,1H3,(H2,13,18)(H,14,16)
InChIKeyAKQFJUDXROIVSY-UHFFFAOYSA-N
XLogP0.87
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
5-(4-methoxybutylcarbamoyl)pyridine-2-carboxylic acid
CID 60769978
5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
CID 63828156
5-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 63749570
N-(3-methoxypropyl)-5-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109184195
5-carbamothioyl-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 63724916
5-carbamothioyl-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 63724768
5-carbamothioyl-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 63724231
5-carbamothioyl-N-(2-cyclopentylethyl)pyridine-2-carboxamide
CID 55230785
N-(3-hydroxypropyl)-6-(4-methoxybutanoyl)pyridine-3-carboxamide
CID 160529682
6-amino-N-(5-methoxypentyl)pyridazine-3-carboxamide
CID 114131484
2-N-[3-(methylamino)propyl]pyridine-2,5-dicarboxamide
CID 119431033

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide (CID 63748322) is 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide is COCCCCNC(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide?
The InChIKey is AKQFJUDXROIVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-17-7-3-2-6-14-12(16)10-5-4-9(8-15-10)11(13)18/h4-5,8H,2-3,6-7H2,1H3,(H2,13,18)(H,14,16).
What are the key properties of 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide?
5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide is sourced from PubChem (CID 63748322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).