4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide

C13H22N2O2S — CID 55170897

IUPAC4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide
SMILESCC1CCCC1NC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C13H22N2O2S/c1-9-3-2-4-10(9)15-12(16)13(11(14)18)5-7-17-8-6-13/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16)
InChIKeyOMIGWAOWPQCRQU-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.37
Rot. Bonds3

About 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide

4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide (PubChem CID 55170897) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide
PubChem CID55170897
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide
SMILESCC1CCCC1NC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C13H22N2O2S/c1-9-3-2-4-10(9)15-12(16)13(11(14)18)5-7-17-8-6-13/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16)
InChIKeyOMIGWAOWPQCRQU-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.37
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 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide (CID 55170897) is 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide is CC1CCCC1NC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide?
The InChIKey is OMIGWAOWPQCRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9-3-2-4-10(9)15-12(16)13(11(14)18)5-7-17-8-6-13/h9-10H,2-8H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide?
4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-methylcyclopentyl)oxane-4-carboxamide is sourced from PubChem (CID 55170897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).