3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C11H11F3N2OS — CID 62880466

IUPAC3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESNC(=S)CC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)8-3-1-7(2-4-8)6-16-10(17)5-9(15)18/h1-4H,5-6H2,(H2,15,18)(H,16,17)
InChIKeyDDIYTUBIGXGDSX-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.00
Rot. Bonds4

About 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 62880466) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID62880466
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC Name3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESNC(=S)CC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)8-3-1-7(2-4-8)6-16-10(17)5-9(15)18/h1-4H,5-6H2,(H2,15,18)(H,16,17)
InChIKeyDDIYTUBIGXGDSX-UHFFFAOYSA-N
XLogP2.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
N-(2-amino-2-sulfanylideneethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114372
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
2,2,2-trifluoroethyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 61382588
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 62880466) is 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is NC(=S)CC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is DDIYTUBIGXGDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c12-11(13,14)8-3-1-7(2-4-8)6-16-10(17)5-9(15)18/h1-4H,5-6H2,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 276.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 62880466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).