N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide

C12H15FN2O2S — CID 107676000

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(O)cc1F)C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-7(11(14)18)6-15(2)12(17)9-4-3-8(16)5-10(9)13/h3-5,7,16H,6H2,1-2H3,(H2,14,18)
InChIKeyWIKZFKJQFMATKC-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.53
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide (PubChem CID 107676000) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
PubChem CID107676000
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(O)cc1F)C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-7(11(14)18)6-15(2)12(17)9-4-3-8(16)5-10(9)13/h3-5,7,16H,6H2,1-2H3,(H2,14,18)
InChIKeyWIKZFKJQFMATKC-UHFFFAOYSA-N
XLogP1.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.53
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-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 54992211
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098970
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,4-dimethylthiophene-3-carboxamide
CID 79802021
ethyl 2-[(2-fluoro-4-hydroxybenzoyl)-methylamino]acetate
CID 113355630
methyl 3-[(2,4-dihydroxybenzoyl)-methylamino]-2-methylpropanoate
CID 55008203
2-fluoro-4-hydroxy-N-methyl-N-pentan-2-ylbenzamide
CID 113355617
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-2-chloro-N-methylbenzamide
CID 113402939
N-(2-aminopropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885366
N-(2-aminopropyl)-2,5-dihydroxy-N-methylbenzamide
CID 107726322
methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
2-fluoro-4-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 104928615

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide (CID 107676000) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide is CC(CN(C)C(=O)c1ccc(O)cc1F)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide?
The InChIKey is WIKZFKJQFMATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-7(11(14)18)6-15(2)12(17)9-4-3-8(16)5-10(9)13/h3-5,7,16H,6H2,1-2H3,(H2,14,18).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide has a molecular weight of 270.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide is sourced from PubChem (CID 107676000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).