N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide

C11H19F3N2O2S — CID 82104127

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCN(CCC(N)=S)C(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-8(2)18-7-3-5-16(6-4-9(15)19)10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H2,15,19)
InChIKeyATAKZEYNTXZSRJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.87
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide

N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 82104127) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID82104127
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCN(CCC(N)=S)C(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-8(2)18-7-3-5-16(6-4-9(15)19)10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H2,15,19)
InChIKeyATAKZEYNTXZSRJ-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.87
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)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide (CID 82104127) is N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCN(CCC(N)=S)C(=O)C(F)(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is ATAKZEYNTXZSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-8(2)18-7-3-5-16(6-4-9(15)19)10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H2,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide?
N-(3-amino-3-sulfanylidenepropyl)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 300.35 g/mol, XLogP of 1.87, 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)-2,2,2-trifluoro-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 82104127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).