1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide

C15H19N3O3S — CID 805047

IUPAC1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19N3O3S/c16-14(19)11-3-5-18(6-4-11)15(22)17-8-10-1-2-12-13(7-10)21-9-20-12/h1-2,7,11H,3-6,8-9H2,(H2,16,19)(H,17,22)
InChIKeyGZHPZIVORGWFLM-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.99
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide

1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide (PubChem CID 805047) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide
PubChem CID805047
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19N3O3S/c16-14(19)11-3-5-18(6-4-11)15(22)17-8-10-1-2-12-13(7-10)21-9-20-12/h1-2,7,11H,3-6,8-9H2,(H2,16,19)(H,17,22)
InChIKeyGZHPZIVORGWFLM-UHFFFAOYSA-N
XLogP0.99
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.99
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 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide (CID 805047) is 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide is NC(=O)C1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide?
The InChIKey is GZHPZIVORGWFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c16-14(19)11-3-5-18(6-4-11)15(22)17-8-10-1-2-12-13(7-10)21-9-20-12/h1-2,7,11H,3-6,8-9H2,(H2,16,19)(H,17,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide?
1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-4-carboxamide is sourced from PubChem (CID 805047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).