N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide

C11H17F3N2O2S — CID 103208328

IUPACN-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESNC(=S)C1(NC(=O)COCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-8(17)16-10(9(15)19)4-2-1-3-5-10/h1-7H2,(H2,15,19)(H,16,17)
InChIKeyNEUOJAWGZIYNCL-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.67
Rot. Bonds5

About N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide

N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103208328) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103208328
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC NameN-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESNC(=S)C1(NC(=O)COCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-8(17)16-10(9(15)19)4-2-1-3-5-10/h1-7H2,(H2,15,19)(H,16,17)
InChIKeyNEUOJAWGZIYNCL-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide (CID 103208328) is N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide is NC(=S)C1(NC(=O)COCC(F)(F)F)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is NEUOJAWGZIYNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-8(17)16-10(9(15)19)4-2-1-3-5-10/h1-7H2,(H2,15,19)(H,16,17).
What are the key properties of N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide?
N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 298.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103208328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).