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

C15H19N3O3S — CID 4833334

IUPAC1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H19N3O3S/c16-14(19)11-2-1-5-18(8-11)15(22)17-7-10-3-4-12-13(6-10)21-9-20-12/h3-4,6,11H,1-2,5,7-9H2,(H2,16,19)(H,17,22)
InChIKeyIOAVDEHWJRUWNX-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.99
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide (PubChem CID 4833334) 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-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide
PubChem CID4833334
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H19N3O3S/c16-14(19)11-2-1-5-18(8-11)15(22)17-7-10-3-4-12-13(6-10)21-9-20-12/h3-4,6,11H,1-2,5,7-9H2,(H2,16,19)(H,17,22)
InChIKeyIOAVDEHWJRUWNX-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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Related Compounds

1-Piperonylpiperazine
CID 94426
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-acetamide
CID 862174
4-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-piperazinecarbothioamide
CID 1264336
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropylthiourea
CID 972911
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)acetamide
CID 5179797
N-(1,3-benzodioxol-5-ylmethylcarbamothioyl)benzamide
CID 895720
1-(3,4-(Methylenedioxy)benzoyl)-3-(2-(1-benzyl-4-piperidinyl)ethyl)thiourea
CID 3072951
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide
CID 773148
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxo-2-piperidin-1-ylethyl)amine
CID 10084828
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-piperidin-1-yl-2-thioxoethyl)amine
CID 10334538
4-(1,3-benzodioxol-5-ylmethyl)-N-(propan-2-yl)piperazine-1-carbothioamide
CID 714646

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide (CID 4833334) is 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide is NC(=O)C1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide?
The InChIKey is IOAVDEHWJRUWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c16-14(19)11-2-1-5-18(8-11)15(22)17-7-10-3-4-12-13(6-10)21-9-20-12/h3-4,6,11H,1-2,5,7-9H2,(H2,16,19)(H,17,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-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-3-carboxamide is sourced from PubChem (CID 4833334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).