2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide

C10H18F3N3OS — CID 54998053

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)N(CCC(N)=S)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H18F3N3OS/c1-7(2)16(4-3-8(14)18)5-9(17)15-6-10(11,12)13/h7H,3-6H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyIGAYABMVUYLXOG-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.05
Rot. Bonds7

About 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 54998053) has the molecular formula C10H18F3N3OS and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID54998053
Molecular FormulaC10H18F3N3OS
Molecular Weight285.34 g/mol
Exact Mass285.11
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)N(CCC(N)=S)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H18F3N3OS/c1-7(2)16(4-3-8(14)18)5-9(17)15-6-10(11,12)13/h7H,3-6H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyIGAYABMVUYLXOG-UHFFFAOYSA-N
XLogP1.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 54998053) is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)N(CCC(N)=S)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IGAYABMVUYLXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3OS/c1-7(2)16(4-3-8(14)18)5-9(17)15-6-10(11,12)13/h7H,3-6H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 285.34 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 54998053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).