6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide

C12H18N4O2S2 — CID 63003857

IUPAC6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H18N4O2S2/c1-9-3-4-10(11(13)19)12(14-9)15-5-7-16(8-6-15)20(2,17)18/h3-4H,5-8H2,1-2H3,(H2,13,19)
InChIKeyCGWSTZMBYFWHQO-UHFFFAOYSA-N
MW314.44 g/mol
LogP0.11
Rot. Bonds3

About 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide

6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide (PubChem CID 63003857) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide
PubChem CID63003857
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H18N4O2S2/c1-9-3-4-10(11(13)19)12(14-9)15-5-7-16(8-6-15)20(2,17)18/h3-4H,5-8H2,1-2H3,(H2,13,19)
InChIKeyCGWSTZMBYFWHQO-UHFFFAOYSA-N
XLogP0.11
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide (CID 63003857) is 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide?
The InChIKey is CGWSTZMBYFWHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-9-3-4-10(11(13)19)12(14-9)15-5-7-16(8-6-15)20(2,17)18/h3-4H,5-8H2,1-2H3,(H2,13,19).
What are the key properties of 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide?
6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 63003857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).