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

C11H11F3N2O2S — CID 116628724

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
SMILESCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C11H11F3N2O2S/c1-6(9(15)19)16-10(17)7-2-4-8(5-3-7)18-11(12,13)14/h2-6H,1H3,(H2,15,19)(H,16,17)
InChIKeySNHHHCXAJYKSOU-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.99
Rot. Bonds4

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

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 116628724) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID116628724
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
SMILESCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C11H11F3N2O2S/c1-6(9(15)19)16-10(17)7-2-4-8(5-3-7)18-11(12,13)14/h2-6H,1H3,(H2,15,19)(H,16,17)
InChIKeySNHHHCXAJYKSOU-UHFFFAOYSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)benzamide
CID 61121266
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
CID 61121057
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
N-[(1S)-1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 9482027
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-[(1S)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 87340431
N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 95153133
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
4-methoxy-N-[3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 4852669

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide (CID 116628724) is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide is CC(NC(=O)c1ccc(OC(F)(F)F)cc1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is SNHHHCXAJYKSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c1-6(9(15)19)16-10(17)7-2-4-8(5-3-7)18-11(12,13)14/h2-6H,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 292.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 116628724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).