1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide

C13H20N2O3S — CID 107073334

IUPAC1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCOCCCOCCn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C13H20N2O3S/c1-10-4-5-11(12(14)19)13(16)15(10)6-9-18-8-3-7-17-2/h4-5H,3,6-9H2,1-2H3,(H2,14,19)
InChIKeyVTWCPAOSGKCOTM-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.84
Rot. Bonds8

About 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide

1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide (PubChem CID 107073334) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide
PubChem CID107073334
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide
SMILESCOCCCOCCn1c(C)ccc(C(N)=S)c1=O
InChIInChI=1S/C13H20N2O3S/c1-10-4-5-11(12(14)19)13(16)15(10)6-9-18-8-3-7-17-2/h4-5H,3,6-9H2,1-2H3,(H2,14,19)
InChIKeyVTWCPAOSGKCOTM-UHFFFAOYSA-N
XLogP0.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide (CID 107073334) is 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide is COCCCOCCn1c(C)ccc(C(N)=S)c1=O.
What is the InChIKey of 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide?
The InChIKey is VTWCPAOSGKCOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-4-5-11(12(14)19)13(16)15(10)6-9-18-8-3-7-17-2/h4-5H,3,6-9H2,1-2H3,(H2,14,19).
What are the key properties of 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide?
1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide has a molecular weight of 284.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropoxy)ethyl]-6-methyl-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107073334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).