N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide

C13H21F3N2O2S — CID 103208333

IUPACN-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC1CCC(NC(=O)CCOCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-9-2-5-12(6-3-9,11(17)21)18-10(19)4-7-20-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,21)(H,18,19)
InChIKeyQHTFLHJECPAUCB-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.31
Rot. Bonds6

About N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103208333) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103208333
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC1CCC(NC(=O)CCOCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-9-2-5-12(6-3-9,11(17)21)18-10(19)4-7-20-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,21)(H,18,19)
InChIKeyQHTFLHJECPAUCB-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.31
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-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103208333) is N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide is CC1CCC(NC(=O)CCOCC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is QHTFLHJECPAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-9-2-5-12(6-3-9,11(17)21)18-10(19)4-7-20-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 326.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103208333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).