N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide

C9H16F2N2O2S — CID 82004980

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2N2O2S/c1-13(4-2-8(12)16)9(14)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H2,12,16)
InChIKeyYTDPMNMYTRAAAQ-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.79
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide (PubChem CID 82004980) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
PubChem CID82004980
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2N2O2S/c1-13(4-2-8(12)16)9(14)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H2,12,16)
InChIKeyYTDPMNMYTRAAAQ-UHFFFAOYSA-N
XLogP0.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
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-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide (CID 82004980) is N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCOCC(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide?
The InChIKey is YTDPMNMYTRAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-13(4-2-8(12)16)9(14)3-5-15-6-7(10)11/h7H,2-6H2,1H3,(H2,12,16).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide has a molecular weight of 254.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide is sourced from PubChem (CID 82004980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).