1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide

C12H19N3O2S — CID 55037601

IUPAC1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCCNC2=O)CCCC1
InChIInChI=1S/C12H19N3O2S/c13-10(18)12(5-1-2-6-12)11(17)15-8-4-3-7-14-9(8)16/h8H,1-7H2,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyXKJUXODXQBVINB-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.23
Rot. Bonds3

About 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide

1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide (PubChem CID 55037601) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide
PubChem CID55037601
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CCCNC2=O)CCCC1
InChIInChI=1S/C12H19N3O2S/c13-10(18)12(5-1-2-6-12)11(17)15-8-4-3-7-14-9(8)16/h8H,1-7H2,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyXKJUXODXQBVINB-UHFFFAOYSA-N
XLogP0.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.23
H-Bond Donors ≤ 53
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 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide (CID 55037601) is 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide is NC(=S)C1(C(=O)NC2CCCNC2=O)CCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide?
The InChIKey is XKJUXODXQBVINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-10(18)12(5-1-2-6-12)11(17)15-8-4-3-7-14-9(8)16/h8H,1-7H2,(H2,13,18)(H,14,16)(H,15,17).
What are the key properties of 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide?
1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-oxopiperidin-3-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 55037601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).