2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C9H16F3N3OS — CID 63223918

IUPAC2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(CC(N)=S)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3OS/c1-6(3-7(13)17)15(2)4-8(16)14-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyBRLBRZVWBJGXTI-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.66
Rot. Bonds6

About 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 63223918) has the molecular formula C9H16F3N3OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID63223918
Molecular FormulaC9H16F3N3OS
Molecular Weight271.31 g/mol
Exact Mass271.10
IUPAC Name2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(CC(N)=S)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3OS/c1-6(3-7(13)17)15(2)4-8(16)14-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyBRLBRZVWBJGXTI-UHFFFAOYSA-N
XLogP0.66
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 63223918) is 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is CC(CC(N)=S)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BRLBRZVWBJGXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3OS/c1-6(3-7(13)17)15(2)4-8(16)14-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 271.31 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 63223918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).