N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide

C12H22N2O2S — CID 61120174

IUPACN-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide
SMILESCCOCC(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-16-9-10(15)14-12(11(13)17)7-5-3-4-6-8-12/h2-9H2,1H3,(H2,13,17)(H,14,15)
InChIKeyKJHZTFYLMAPELI-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.52
Rot. Bonds5

About N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide

N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide (PubChem CID 61120174) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide
PubChem CID61120174
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide
SMILESCCOCC(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-16-9-10(15)14-12(11(13)17)7-5-3-4-6-8-12/h2-9H2,1H3,(H2,13,17)(H,14,15)
InChIKeyKJHZTFYLMAPELI-UHFFFAOYSA-N
XLogP1.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.52
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-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide (CID 61120174) is N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide is CCOCC(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide?
The InChIKey is KJHZTFYLMAPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-16-9-10(15)14-12(11(13)17)7-5-3-4-6-8-12/h2-9H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide?
N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide has a molecular weight of 258.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-2-ethoxyacetamide is sourced from PubChem (CID 61120174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).