2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide

C13H24N2OS — CID 103495625

IUPAC2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCC(C(C)C)CC1)C(N)=S
InChIInChI=1S/C13H24N2OS/c1-4-11(12(14)17)13(16)15-7-5-10(6-8-15)9(2)3/h9-11H,4-8H2,1-3H3,(H2,14,17)
InChIKeyOKVBSHKWVFQRMD-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.19
Rot. Bonds4

About 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide

2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide (PubChem CID 103495625) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
PubChem CID103495625
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCC(C(C)C)CC1)C(N)=S
InChIInChI=1S/C13H24N2OS/c1-4-11(12(14)17)13(16)15-7-5-10(6-8-15)9(2)3/h9-11H,4-8H2,1-3H3,(H2,14,17)
InChIKeyOKVBSHKWVFQRMD-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide?
The IUPAC name of 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide (CID 103495625) is 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide?
The canonical SMILES for 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide is CCC(C(=O)N1CCC(C(C)C)CC1)C(N)=S.
What is the InChIKey of 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide?
The InChIKey is OKVBSHKWVFQRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-11(12(14)17)13(16)15-7-5-10(6-8-15)9(2)3/h9-11H,4-8H2,1-3H3,(H2,14,17).
What are the key properties of 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide?
2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide has a molecular weight of 256.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide is sourced from PubChem (CID 103495625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).