6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide

C16H26N2OS — CID 107073273

IUPAC6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide
SMILESCCCCCCCCCn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C16H26N2OS/c1-3-4-5-6-7-8-9-12-18-13(2)10-11-14(15(17)20)16(18)19/h10-11H,3-9,12H2,1-2H3,(H2,17,20)
InChIKeyASHKIMQPCVQWPB-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.54
Rot. Bonds9

About 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide

6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide (PubChem CID 107073273) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide
PubChem CID107073273
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide
SMILESCCCCCCCCCn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C16H26N2OS/c1-3-4-5-6-7-8-9-12-18-13(2)10-11-14(15(17)20)16(18)19/h10-11H,3-9,12H2,1-2H3,(H2,17,20)
InChIKeyASHKIMQPCVQWPB-UHFFFAOYSA-N
XLogP3.54
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide?
The IUPAC name of 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide (CID 107073273) is 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide is CCCCCCCCCn1c(C)ccc(C(N)=S)c1=O.
What is the InChIKey of 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide?
The InChIKey is ASHKIMQPCVQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-3-4-5-6-7-8-9-12-18-13(2)10-11-14(15(17)20)16(18)19/h10-11H,3-9,12H2,1-2H3,(H2,17,20).
What are the key properties of 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide?
6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide has a molecular weight of 294.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-nonyl-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).