2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide

C13H17F3N2OS — CID 43247392

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-8(2)18(3)12(19)7-20-11-5-4-9(6-10(11)17)13(14,15)16/h4-6,8H,7,17H2,1-3H3
InChIKeyDCHTUGCGRVHPHA-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide (PubChem CID 43247392) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide
PubChem CID43247392
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-8(2)18(3)12(19)7-20-11-5-4-9(6-10(11)17)13(14,15)16/h4-6,8H,7,17H2,1-3H3
InChIKeyDCHTUGCGRVHPHA-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide 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-(2-aminophenyl)sulfanyl-N,N-diethylacetamide
CID 712541
(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 58425787
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048
1-Methyl-4-({[2-nitro-4-(trifluoromethyl)phenyl]thio}acetyl)piperazine
CID 1311164
2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(propan-2-yl)acetamide
CID 3149579
N-isopropyl[(S)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 693717
N-butyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2912338
N,N-dimethyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 17393031
N-[5-(diethylamino)pentan-2-yl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]acetamide
CID 83273047
S-[2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)phenyl] 2,2-dimethylpropanethioate
CID 11955327
7-(Trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 12676750
2-methyl-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13807365

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide (CID 43247392) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide is CC(C)N(C)C(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide?
The InChIKey is DCHTUGCGRVHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-8(2)18(3)12(19)7-20-11-5-4-9(6-10(11)17)13(14,15)16/h4-6,8H,7,17H2,1-3H3.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide has a molecular weight of 306.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 43247392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).