2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid

C11H15N3O2S — CID 116862507

IUPAC2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESCN1CCC(c2nc(=S)cc(C(=O)O)[nH]2)CC1
InChIInChI=1S/C11H15N3O2S/c1-14-4-2-7(3-5-14)10-12-8(11(15)16)6-9(17)13-10/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,17)
InChIKeyQZSSWLJKVMJYOD-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.65
Rot. Bonds2

About 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid

2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid (PubChem CID 116862507) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
PubChem CID116862507
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESCN1CCC(c2nc(=S)cc(C(=O)O)[nH]2)CC1
InChIInChI=1S/C11H15N3O2S/c1-14-4-2-7(3-5-14)10-12-8(11(15)16)6-9(17)13-10/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,17)
InChIKeyQZSSWLJKVMJYOD-UHFFFAOYSA-N
XLogP1.65
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid (CID 116862507) is 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid is CN1CCC(c2nc(=S)cc(C(=O)O)[nH]2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The InChIKey is QZSSWLJKVMJYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-14-4-2-7(3-5-14)10-12-8(11(15)16)6-9(17)13-10/h6-7H,2-5H2,1H3,(H,15,16)(H,12,13,17).
What are the key properties of 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid has a molecular weight of 253.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 116862507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).