5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide

C12H16N4O3S2 — CID 114614462

IUPAC5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H16N4O3S2/c1-12(2)11(17)14-5-6-16(12)21(18,19)8-3-4-9(10(13)20)15-7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,20)(H,14,17)
InChIKeyQOSBCHMFEODNIN-UHFFFAOYSA-N
MW328.42 g/mol
LogP-0.39
Rot. Bonds3

About 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide

5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 114614462) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide
PubChem CID114614462
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H16N4O3S2/c1-12(2)11(17)14-5-6-16(12)21(18,19)8-3-4-9(10(13)20)15-7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,20)(H,14,17)
InChIKeyQOSBCHMFEODNIN-UHFFFAOYSA-N
XLogP-0.39
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
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 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide (CID 114614462) is 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide is CC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is QOSBCHMFEODNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-12(2)11(17)14-5-6-16(12)21(18,19)8-3-4-9(10(13)20)15-7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,20)(H,14,17).
What are the key properties of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide?
5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 328.42 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 114614462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).