2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide

C16H31N3OS — CID 83017266

IUPAC2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NN1C(C)CCCC1C)C(N)=S
InChIInChI=1S/C16H31N3OS/c1-5-10-16(11-6-2,14(17)21)15(20)18-19-12(3)8-7-9-13(19)4/h12-13H,5-11H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyAESMZDSXEFUFNE-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.15
Rot. Bonds7

About 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide

2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide (PubChem CID 83017266) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide
PubChem CID83017266
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NN1C(C)CCCC1C)C(N)=S
InChIInChI=1S/C16H31N3OS/c1-5-10-16(11-6-2,14(17)21)15(20)18-19-12(3)8-7-9-13(19)4/h12-13H,5-11H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyAESMZDSXEFUFNE-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide?
The IUPAC name of 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide (CID 83017266) is 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide?
The canonical SMILES for 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide is CCCC(CCC)(C(=O)NN1C(C)CCCC1C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide?
The InChIKey is AESMZDSXEFUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-5-10-16(11-6-2,14(17)21)15(20)18-19-12(3)8-7-9-13(19)4/h12-13H,5-11H2,1-4H3,(H2,17,21)(H,18,20).
What are the key properties of 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide?
2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide has a molecular weight of 313.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2,6-dimethylpiperidin-1-yl)-2-propylpentanamide is sourced from PubChem (CID 83017266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).