N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide

C10H17F3N2O2S — CID 82104114

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide
SMILESCCOCCCN(CCC(N)=S)C(=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S/c1-2-17-7-3-5-15(6-4-8(14)18)9(16)10(11,12)13/h2-7H2,1H3,(H2,14,18)
InChIKeyVXWFQZZHDZBBFY-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.48
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide

N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide (PubChem CID 82104114) has the molecular formula C10H17F3N2O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide
PubChem CID82104114
Molecular FormulaC10H17F3N2O2S
Molecular Weight286.32 g/mol
Exact Mass286.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide
SMILESCCOCCCN(CCC(N)=S)C(=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S/c1-2-17-7-3-5-15(6-4-8(14)18)9(16)10(11,12)13/h2-7H2,1H3,(H2,14,18)
InChIKeyVXWFQZZHDZBBFY-UHFFFAOYSA-N
XLogP1.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.48
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)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide (CID 82104114) is N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide is CCOCCCN(CCC(N)=S)C(=O)C(F)(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide?
The InChIKey is VXWFQZZHDZBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S/c1-2-17-7-3-5-15(6-4-8(14)18)9(16)10(11,12)13/h2-7H2,1H3,(H2,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide has a molecular weight of 286.32 g/mol, XLogP of 1.48, 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)-N-(3-ethoxypropyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82104114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).