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

C13H22F2N2O2S — CID 103208337

IUPACN-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)F)CCCCCC1
InChIInChI=1S/C13H22F2N2O2S/c14-10(15)9-19-8-5-11(18)17-13(12(16)20)6-3-1-2-4-7-13/h10H,1-9H2,(H2,16,20)(H,17,18)
InChIKeyOAPDEDVEVJBBFI-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.15
Rot. Bonds7

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

N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208337) has the molecular formula C13H22F2N2O2S and a molecular weight of 308.39 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208337
Molecular FormulaC13H22F2N2O2S
Molecular Weight308.39 g/mol
Exact Mass308.14
IUPAC NameN-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)C1(NC(=O)CCOCC(F)F)CCCCCC1
InChIInChI=1S/C13H22F2N2O2S/c14-10(15)9-19-8-5-11(18)17-13(12(16)20)6-3-1-2-4-7-13/h10H,1-9H2,(H2,16,20)(H,17,18)
InChIKeyOAPDEDVEVJBBFI-UHFFFAOYSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.15
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-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide (CID 103208337) is N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide is NC(=S)C1(NC(=O)CCOCC(F)F)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is OAPDEDVEVJBBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2S/c14-10(15)9-19-8-5-11(18)17-13(12(16)20)6-3-1-2-4-7-13/h10H,1-9H2,(H2,16,20)(H,17,18).
What are the key properties of N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide?
N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 308.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).