N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide

C11H13FN2O2S — CID 113281571

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
SMILESCC(C(N)=S)N(C)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C11H13FN2O2S/c1-6(10(13)17)14(2)11(16)8-5-7(12)3-4-9(8)15/h3-6,15H,1-2H3,(H2,13,17)
InChIKeyMTHNIKWJZYGCIG-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.28
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide (PubChem CID 113281571) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
PubChem CID113281571
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
SMILESCC(C(N)=S)N(C)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C11H13FN2O2S/c1-6(10(13)17)14(2)11(16)8-5-7(12)3-4-9(8)15/h3-6,15H,1-2H3,(H2,13,17)
InChIKeyMTHNIKWJZYGCIG-UHFFFAOYSA-N
XLogP1.28
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.28
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

tert-butyl (2R)-2-[(5-fluoro-2-hydroxybenzoyl)-methylamino]propanoate
CID 124608391
N-(4-aminobutan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 113281484
N-(2-aminopropyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 115299640
5-fluoro-2-hydroxy-N-propan-2-yl-N-(1,2,2-trifluoroethyl)benzamide
CID 174217865
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide
CID 114030722
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,4-difluoro-N-methylbenzamide
CID 76928439
5-fluoro-2-hydroxy-N-methyl-N-(4-methylphenyl)benzamide
CID 115299057
N-(2-bromoethyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 115299557
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-fluoro-2-hydroxy-N-(2-methylpropyl)benzamide
CID 115299504
N-(5-aminopentyl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 107206606

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide (CID 113281571) is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide is CC(C(N)=S)N(C)C(=O)c1cc(F)ccc1O.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide?
The InChIKey is MTHNIKWJZYGCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-6(10(13)17)14(2)11(16)8-5-7(12)3-4-9(8)15/h3-6,15H,1-2H3,(H2,13,17).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide has a molecular weight of 256.30 g/mol, XLogP of 1.28, 3 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)-5-fluoro-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 113281571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).