N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide

C10H18F2N2O2S — CID 103208339

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(C)(NC(=O)CCOCC(F)F)C(N)=S
InChIInChI=1S/C10H18F2N2O2S/c1-3-10(2,9(13)17)14-8(15)4-5-16-6-7(11)12/h7H,3-6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyPRMLPMYRUGKLQS-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.23
Rot. Bonds8

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208339) has the molecular formula C10H18F2N2O2S and a molecular weight of 268.33 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208339
Molecular FormulaC10H18F2N2O2S
Molecular Weight268.33 g/mol
Exact Mass268.11
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(C)(NC(=O)CCOCC(F)F)C(N)=S
InChIInChI=1S/C10H18F2N2O2S/c1-3-10(2,9(13)17)14-8(15)4-5-16-6-7(11)12/h7H,3-6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyPRMLPMYRUGKLQS-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.23
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-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103208339) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide is CCC(C)(NC(=O)CCOCC(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is PRMLPMYRUGKLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2S/c1-3-10(2,9(13)17)14-8(15)4-5-16-6-7(11)12/h7H,3-6H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 268.33 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).