N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide

C11H11F3N2OS — CID 61121266

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C11H11F3N2OS/c1-6(9(15)18)16-10(17)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H2,15,18)(H,16,17)
InChIKeyAAMSNMSAJPRPGD-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.11
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 61121266) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID61121266
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C11H11F3N2OS/c1-6(9(15)18)16-10(17)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H2,15,18)(H,16,17)
InChIKeyAAMSNMSAJPRPGD-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
CID 61121057
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628724
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107332820
N-[1-oxo-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55586100
N-(1-amino-1-oxopropan-2-yl)-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 22314460
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide (CID 61121266) is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide is CC(NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is AAMSNMSAJPRPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c1-6(9(15)18)16-10(17)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 276.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 61121266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).