5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide

C15H23N3OS — CID 107815245

IUPAC5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C15H23N3OS/c1-3-5-6-11(4-2)9-18-15(19)13-8-7-12(10-17-13)14(16)20/h7-8,10-11H,3-6,9H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyHMRZIBDIRQVOJQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.66
Rot. Bonds8

About 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide

5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide (PubChem CID 107815245) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide
PubChem CID107815245
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C15H23N3OS/c1-3-5-6-11(4-2)9-18-15(19)13-8-7-12(10-17-13)14(16)20/h7-8,10-11H,3-6,9H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyHMRZIBDIRQVOJQ-UHFFFAOYSA-N
XLogP2.66
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.66
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

5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
CID 63750456
5-carbamothioyl-N-(7-methyloctyl)pyridine-2-carboxamide
CID 107815227
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058
5,6-dichloro-N-(2-ethylhexyl)pyridine-3-carboxamide
CID 55026773
N-(2-ethylhexyl)-6-(propylamino)pyridazine-3-carboxamide
CID 107818061
5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 63748322
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
5-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 63749570
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
N-[(2S)-2-ethylhexyl]pyridine-3-carboxamide
CID 2165504
4-(2-ethylhexylcarbamoyl)pyridine-2-carboxylic acid
CID 103790246
5-carbamothioyl-N-[(5-ethylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 106010055

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide (CID 107815245) is 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide is CCCCC(CC)CNC(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide?
The InChIKey is HMRZIBDIRQVOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-3-5-6-11(4-2)9-18-15(19)13-8-7-12(10-17-13)14(16)20/h7-8,10-11H,3-6,9H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide?
5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide has a molecular weight of 293.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-(2-ethylhexyl)pyridine-2-carboxamide is sourced from PubChem (CID 107815245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).