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

C11H19N3O2S — CID 113270650

IUPAC2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide
SMILESCCC(C)(C(=O)NC1CCC(=O)NC1)C(N)=S
InChIInChI=1S/C11H19N3O2S/c1-3-11(2,9(12)17)10(16)14-7-4-5-8(15)13-6-7/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16)
InChIKeyFAGRINJRRCHLHI-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.08
Rot. Bonds4

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

2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide (PubChem CID 113270650) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide
PubChem CID113270650
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide
SMILESCCC(C)(C(=O)NC1CCC(=O)NC1)C(N)=S
InChIInChI=1S/C11H19N3O2S/c1-3-11(2,9(12)17)10(16)14-7-4-5-8(15)13-6-7/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16)
InChIKeyFAGRINJRRCHLHI-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(6-oxopiperidin-3-yl)acetamide
CID 63374613
2-carbamothioyl-N-(3,5-dimethylcyclohexyl)-2-methylbutanamide
CID 114292362
2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide
CID 63661590
2-amino-N-(6-oxopiperidin-3-yl)pentanamide
CID 63661228
2,2-dimethyl-N-[3-oxo-3-[(6-oxopiperidin-3-yl)amino]propyl]propanamide
CID 62897735
(6-oxopiperidin-3-yl)carbamic acid
CID 77299994
5-[(2-hydroxy-2-methylbutyl)amino]piperidin-2-one
CID 114493142
1-ethyl-1-methyl-3-(6-oxopiperidin-3-yl)urea
CID 78917410
1-butyl-3-(6-oxopiperidin-3-yl)thiourea
CID 116508630
2-hydroxy-N-(6-oxopiperidin-3-yl)-2,2-diphenylacetamide
CID 111102359
2-carbamothioyl-N-(2-ethylcyclohexyl)-2-methylbutanamide
CID 113270550
2-[tert-butyl-[(6-oxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 79257016

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide (CID 113270650) is 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide is CCC(C)(C(=O)NC1CCC(=O)NC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide?
The InChIKey is FAGRINJRRCHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-11(2,9(12)17)10(16)14-7-4-5-8(15)13-6-7/h7H,3-6H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16).
What are the key properties of 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide?
2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide has a molecular weight of 257.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-(6-oxopiperidin-3-yl)butanamide is sourced from PubChem (CID 113270650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).