N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide

C12H20F2N2O2S — CID 103208329

IUPACN-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)F)CCCCC1
InChIInChI=1S/C12H20F2N2O2S/c13-9(14)8-18-7-4-10(17)16-12(11(15)19)5-2-1-3-6-12/h9H,1-8H2,(H2,15,19)(H,16,17)
InChIKeyBAHGTRWDTALIQJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.76
Rot. Bonds7

About N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide

N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208329) has the molecular formula C12H20F2N2O2S and a molecular weight of 294.37 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208329
Molecular FormulaC12H20F2N2O2S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC NameN-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)F)CCCCC1
InChIInChI=1S/C12H20F2N2O2S/c13-9(14)8-18-7-4-10(17)16-12(11(15)19)5-2-1-3-6-12/h9H,1-8H2,(H2,15,19)(H,16,17)
InChIKeyBAHGTRWDTALIQJ-UHFFFAOYSA-N
XLogP1.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.76
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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Related Compounds

N-(1-carbamothioylcyclohexyl)-3,3,3-trifluoropropanamide
CID 61120916
N-(1-carbamothioylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65712358
N-(1-carbamothioylcyclopentyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208326
N-(1-carbamothioylcyclopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208327
N-(1-carbamothioylcyclohexyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208328
N-(1-carbamothioylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208330
N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208332
N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208333
N-(1-carbamothioyl-4-ethylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208335
N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208337
N-(1-carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208338
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103208339

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide (CID 103208329) is N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide is NC(=S)C1(NC(=O)CCOCC(F)F)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is BAHGTRWDTALIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2S/c13-9(14)8-18-7-4-10(17)16-12(11(15)19)5-2-1-3-6-12/h9H,1-8H2,(H2,15,19)(H,16,17).
What are the key properties of N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide?
N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 294.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).