4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide

C12H16N4OS — CID 63605920

IUPAC4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
SMILESCC1(C)C(=O)NCCN1c1ccnc(C(N)=S)c1
InChIInChI=1S/C12H16N4OS/c1-12(2)11(17)15-5-6-16(12)8-3-4-14-9(7-8)10(13)18/h3-4,7H,5-6H2,1-2H3,(H2,13,18)(H,15,17)
InChIKeyHHDYXRCUJNXIDA-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.43
Rot. Bonds2

About 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide

4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide (PubChem CID 63605920) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
PubChem CID63605920
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
SMILESCC1(C)C(=O)NCCN1c1ccnc(C(N)=S)c1
InChIInChI=1S/C12H16N4OS/c1-12(2)11(17)15-5-6-16(12)8-3-4-14-9(7-8)10(13)18/h3-4,7H,5-6H2,1-2H3,(H2,13,18)(H,15,17)
InChIKeyHHDYXRCUJNXIDA-UHFFFAOYSA-N
XLogP0.43
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.43
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 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide (CID 63605920) is 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide is CC1(C)C(=O)NCCN1c1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
The InChIKey is HHDYXRCUJNXIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(2)11(17)15-5-6-16(12)8-3-4-14-9(7-8)10(13)18/h3-4,7H,5-6H2,1-2H3,(H2,13,18)(H,15,17).
What are the key properties of 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide?
4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 63605920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).