N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide

C11H20F2N2O2S — CID 103208341

IUPACN-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(CC)(NC(=O)CCOCC(F)F)C(N)=S
InChIInChI=1S/C11H20F2N2O2S/c1-3-11(4-2,10(14)18)15-9(16)5-6-17-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyJHOSRWNESWFSCT-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.62
Rot. Bonds9

About N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide

N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208341) has the molecular formula C11H20F2N2O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208341
Molecular FormulaC11H20F2N2O2S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC NameN-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(CC)(NC(=O)CCOCC(F)F)C(N)=S
InChIInChI=1S/C11H20F2N2O2S/c1-3-11(4-2,10(14)18)15-9(16)5-6-17-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyJHOSRWNESWFSCT-UHFFFAOYSA-N
XLogP1.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.62
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-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103208341) is N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide is CCC(CC)(NC(=O)CCOCC(F)F)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is JHOSRWNESWFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2S/c1-3-11(4-2,10(14)18)15-9(16)5-6-17-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 282.36 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).