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

C11H10BrF3N2OS — CID 107332820

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1C(F)(F)F)C(N)=S
InChIInChI=1S/C11H10BrF3N2OS/c1-5(9(16)19)17-10(18)7-3-2-6(12)4-8(7)11(13,14)15/h2-5H,1H3,(H2,16,19)(H,17,18)
InChIKeyXDFMYECMYXNMFR-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.87
Rot. Bonds3

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

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide (PubChem CID 107332820) has the molecular formula C11H10BrF3N2OS and a molecular weight of 355.18 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
PubChem CID107332820
Molecular FormulaC11H10BrF3N2OS
Molecular Weight355.18 g/mol
Exact Mass353.96
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1C(F)(F)F)C(N)=S
InChIInChI=1S/C11H10BrF3N2OS/c1-5(9(16)19)17-10(18)7-3-2-6(12)4-8(7)11(13,14)15/h2-5H,1H3,(H2,16,19)(H,17,18)
InChIKeyXDFMYECMYXNMFR-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.87
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

4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307805
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332843
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333139

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide (CID 107332820) is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide is CC(NC(=O)c1ccc(Br)cc1C(F)(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide?
The InChIKey is XDFMYECMYXNMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2OS/c1-5(9(16)19)17-10(18)7-3-2-6(12)4-8(7)11(13,14)15/h2-5H,1H3,(H2,16,19)(H,17,18).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide has a molecular weight of 355.18 g/mol, XLogP of 2.87, 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-bromo-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107332820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).