2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide

C12H18ClN3OS — CID 63963791

IUPAC2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide
SMILESCCCNc1cc(C(=O)NCCSC)cc(Cl)n1
InChIInChI=1S/C12H18ClN3OS/c1-3-4-14-11-8-9(7-10(13)16-11)12(17)15-5-6-18-2/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyOYMWTWWXFIVQFH-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.65
Rot. Bonds7

About 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide

2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide (PubChem CID 63963791) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide
PubChem CID63963791
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide
SMILESCCCNc1cc(C(=O)NCCSC)cc(Cl)n1
InChIInChI=1S/C12H18ClN3OS/c1-3-4-14-11-8-9(7-10(13)16-11)12(17)15-5-6-18-2/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyOYMWTWWXFIVQFH-UHFFFAOYSA-N
XLogP2.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide (CID 63963791) is 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide is CCCNc1cc(C(=O)NCCSC)cc(Cl)n1.
What is the InChIKey of 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide?
The InChIKey is OYMWTWWXFIVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-3-4-14-11-8-9(7-10(13)16-11)12(17)15-5-6-18-2/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide?
2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide has a molecular weight of 287.82 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide is sourced from PubChem (CID 63963791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).