N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide

C11H17F3N2O2S — CID 103208327

IUPACN-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-3-8(17)16-10(9(15)19)4-1-2-5-10/h1-7H2,(H2,15,19)(H,16,17)
InChIKeyPDDUHPPATHLDPF-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.67
Rot. Bonds6

About N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208327) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208327
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC NameN-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-3-8(17)16-10(9(15)19)4-1-2-5-10/h1-7H2,(H2,15,19)(H,16,17)
InChIKeyPDDUHPPATHLDPF-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.67
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-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208327) is N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide is NC(=S)C1(NC(=O)CCOCC(F)(F)F)CCCC1.
What is the InChIKey of N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is PDDUHPPATHLDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-3-8(17)16-10(9(15)19)4-1-2-5-10/h1-7H2,(H2,15,19)(H,16,17).
What are the key properties of N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 298.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).