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

C12H13N3O2S — CID 63883086

IUPAC4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(CN2C(=O)CCCC2=O)ccn1
InChIInChI=1S/C12H13N3O2S/c13-12(18)9-6-8(4-5-14-9)7-15-10(16)2-1-3-11(15)17/h4-6H,1-3,7H2,(H2,13,18)
InChIKeyQRSQIOXLQRXTHF-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.75
Rot. Bonds3

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

4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63883086) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63883086
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(CN2C(=O)CCCC2=O)ccn1
InChIInChI=1S/C12H13N3O2S/c13-12(18)9-6-8(4-5-14-9)7-15-10(16)2-1-3-11(15)17/h4-6H,1-3,7H2,(H2,13,18)
InChIKeyQRSQIOXLQRXTHF-UHFFFAOYSA-N
XLogP0.75
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.75
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-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide (CID 63883086) is 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide is NC(=S)c1cc(CN2C(=O)CCCC2=O)ccn1.
What is the InChIKey of 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is QRSQIOXLQRXTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-12(18)9-6-8(4-5-14-9)7-15-10(16)2-1-3-11(15)17/h4-6H,1-3,7H2,(H2,13,18).
What are the key properties of 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 263.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).