N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide

C12H15FN2O2S — CID 113281569

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
SMILESCCN(CCC(N)=S)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C12H15FN2O2S/c1-2-15(6-5-11(14)18)12(17)9-7-8(13)3-4-10(9)16/h3-4,7,16H,2,5-6H2,1H3,(H2,14,18)
InChIKeyGZEMGOQVWJXLQE-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.67
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide (PubChem CID 113281569) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
PubChem CID113281569
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
SMILESCCN(CCC(N)=S)C(=O)c1cc(F)ccc1O
InChIInChI=1S/C12H15FN2O2S/c1-2-15(6-5-11(14)18)12(17)9-7-8(13)3-4-10(9)16/h3-4,7,16H,2,5-6H2,1H3,(H2,14,18)
InChIKeyGZEMGOQVWJXLQE-UHFFFAOYSA-N
XLogP1.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.67
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-3-sulfanylidenepropyl)-5-chloro-N-ethyl-2-hydroxybenzamide
CID 54988318
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63049826
N-(3-amino-3-sulfanylidenepropyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
N-(3-aminopropyl)-5-fluoro-2-hydroxy-N-propylbenzamide
CID 113281479
N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
CID 63287156
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
CID 82815244
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-fluoro-2-hydroxy-N-(2-methylpropyl)benzamide
CID 115299504
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-ethylfuran-3-carboxamide
CID 106684907
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N-ethylfuran-3-carboxamide
CID 106852180
N-(3-amino-2,2-dimethylpropyl)-5-fluoro-2-hydroxy-N-propylbenzamide
CID 115299448
N-ethyl-5-fluoro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 60706405

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide (CID 113281569) is N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide is CCN(CCC(N)=S)C(=O)c1cc(F)ccc1O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide?
The InChIKey is GZEMGOQVWJXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-2-15(6-5-11(14)18)12(17)9-7-8(13)3-4-10(9)16/h3-4,7,16H,2,5-6H2,1H3,(H2,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide has a molecular weight of 270.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 113281569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).