4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide

C13H15N3O2S — CID 79506838

IUPAC4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CC(=O)N(Cc2ccnc(C(N)=S)c2)C(=O)C1
InChIInChI=1S/C13H15N3O2S/c1-8-4-11(17)16(12(18)5-8)7-9-2-3-15-10(6-9)13(14)19/h2-3,6,8H,4-5,7H2,1H3,(H2,14,19)
InChIKeyAPFSIMLQMOAYPN-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.00
Rot. Bonds3

About 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide

4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 79506838) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID79506838
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CC(=O)N(Cc2ccnc(C(N)=S)c2)C(=O)C1
InChIInChI=1S/C13H15N3O2S/c1-8-4-11(17)16(12(18)5-8)7-9-2-3-15-10(6-9)13(14)19/h2-3,6,8H,4-5,7H2,1H3,(H2,14,19)
InChIKeyAPFSIMLQMOAYPN-UHFFFAOYSA-N
XLogP1.00
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide (CID 79506838) is 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide is CC1CC(=O)N(Cc2ccnc(C(N)=S)c2)C(=O)C1.
What is the InChIKey of 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is APFSIMLQMOAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-4-11(17)16(12(18)5-8)7-9-2-3-15-10(6-9)13(14)19/h2-3,6,8H,4-5,7H2,1H3,(H2,14,19).
What are the key properties of 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 277.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 79506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).