2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide

C11H19N3O2S — CID 63661590

IUPAC2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide
SMILESCC(C)C(C(=O)NC1CCC(=O)NC1)C(N)=S
InChIInChI=1S/C11H19N3O2S/c1-6(2)9(10(12)17)11(16)14-7-3-4-8(15)13-5-7/h6-7,9H,3-5H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16)
InChIKeyWYNXPCMUHMJTKK-UHFFFAOYSA-N
MW257.36 g/mol
LogP-0.06
Rot. Bonds4

About 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide

2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide (PubChem CID 63661590) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide
PubChem CID63661590
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide
SMILESCC(C)C(C(=O)NC1CCC(=O)NC1)C(N)=S
InChIInChI=1S/C11H19N3O2S/c1-6(2)9(10(12)17)11(16)14-7-3-4-8(15)13-5-7/h6-7,9H,3-5H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16)
InChIKeyWYNXPCMUHMJTKK-UHFFFAOYSA-N
XLogP-0.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide (CID 63661590) is 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide is CC(C)C(C(=O)NC1CCC(=O)NC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide?
The InChIKey is WYNXPCMUHMJTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-6(2)9(10(12)17)11(16)14-7-3-4-8(15)13-5-7/h6-7,9H,3-5H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16).
What are the key properties of 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide?
2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide has a molecular weight of 257.36 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide is sourced from PubChem (CID 63661590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).