N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide

C12H20N2O2S — CID 55154041

IUPACN-(2-carbamothioylcyclopentyl)oxane-4-carboxamide
SMILESNC(=S)C1CCCC1NC(=O)C1CCOCC1
InChIInChI=1S/C12H20N2O2S/c13-11(17)9-2-1-3-10(9)14-12(15)8-4-6-16-7-5-8/h8-10H,1-7H2,(H2,13,17)(H,14,15)
InChIKeyPDQZYMSPDKTSEF-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.98
Rot. Bonds3

About N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide

N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide (PubChem CID 55154041) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioylcyclopentyl)oxane-4-carboxamide
PubChem CID55154041
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-(2-carbamothioylcyclopentyl)oxane-4-carboxamide
SMILESNC(=S)C1CCCC1NC(=O)C1CCOCC1
InChIInChI=1S/C12H20N2O2S/c13-11(17)9-2-1-3-10(9)14-12(15)8-4-6-16-7-5-8/h8-10H,1-7H2,(H2,13,17)(H,14,15)
InChIKeyPDQZYMSPDKTSEF-UHFFFAOYSA-N
XLogP0.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.98
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 N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide?
The IUPAC name of N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide (CID 55154041) is N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide?
The canonical SMILES for N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide is NC(=S)C1CCCC1NC(=O)C1CCOCC1.
What is the InChIKey of N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide?
The InChIKey is PDQZYMSPDKTSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-11(17)9-2-1-3-10(9)14-12(15)8-4-6-16-7-5-8/h8-10H,1-7H2,(H2,13,17)(H,14,15).
What are the key properties of N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide?
N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide has a molecular weight of 256.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylcyclopentyl)oxane-4-carboxamide is sourced from PubChem (CID 55154041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).