N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide

C13H22F2N2O2S — CID 103208347

IUPACN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C(NC(=O)CCOCC(F)F)C1CCCCC1
InChIInChI=1S/C13H22F2N2O2S/c14-10(15)8-19-7-6-11(18)17-12(13(16)20)9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H2,16,20)(H,17,18)
InChIKeyHPPVSLJAXKZQSU-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.01
Rot. Bonds8

About N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208347) has the molecular formula C13H22F2N2O2S and a molecular weight of 308.39 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208347
Molecular FormulaC13H22F2N2O2S
Molecular Weight308.39 g/mol
Exact Mass308.14
IUPAC NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C(NC(=O)CCOCC(F)F)C1CCCCC1
InChIInChI=1S/C13H22F2N2O2S/c14-10(15)8-19-7-6-11(18)17-12(13(16)20)9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H2,16,20)(H,17,18)
InChIKeyHPPVSLJAXKZQSU-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.01
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-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide (CID 103208347) is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide is NC(=S)C(NC(=O)CCOCC(F)F)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is HPPVSLJAXKZQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2S/c14-10(15)8-19-7-6-11(18)17-12(13(16)20)9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H2,16,20)(H,17,18).
What are the key properties of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide?
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 308.39 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).