N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide

C11H18F2N2O2S — CID 103208406

IUPACN-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C1CCCC1NC(=O)CCOCC(F)F
InChIInChI=1S/C11H18F2N2O2S/c12-9(13)6-17-5-4-10(16)15-8-3-1-2-7(8)11(14)18/h7-9H,1-6H2,(H2,14,18)(H,15,16)
InChIKeyMYJDZOCYMXCDHY-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.23
Rot. Bonds7

About N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide

N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208406) has the molecular formula C11H18F2N2O2S and a molecular weight of 280.34 g/mol. Its IUPAC name is N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208406
Molecular FormulaC11H18F2N2O2S
Molecular Weight280.34 g/mol
Exact Mass280.11
IUPAC NameN-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C1CCCC1NC(=O)CCOCC(F)F
InChIInChI=1S/C11H18F2N2O2S/c12-9(13)6-17-5-4-10(16)15-8-3-1-2-7(8)11(14)18/h7-9H,1-6H2,(H2,14,18)(H,15,16)
InChIKeyMYJDZOCYMXCDHY-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide (CID 103208406) is N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide is NC(=S)C1CCCC1NC(=O)CCOCC(F)F.
What is the InChIKey of N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is MYJDZOCYMXCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2S/c12-9(13)6-17-5-4-10(16)15-8-3-1-2-7(8)11(14)18/h7-9H,1-6H2,(H2,14,18)(H,15,16).
What are the key properties of N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide?
N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 280.34 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).