N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide

C13H17FN2O3S — CID 107676080

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C13H17FN2O3S/c1-19-7-6-16(5-4-12(15)20)13(18)10-3-2-9(17)8-11(10)14/h2-3,8,17H,4-7H2,1H3,(H2,15,20)
InChIKeyYDJALHFTWHBVBU-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.30
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide (PubChem CID 107676080) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide
PubChem CID107676080
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(O)cc1F
InChIInChI=1S/C13H17FN2O3S/c1-19-7-6-16(5-4-12(15)20)13(18)10-3-2-9(17)8-11(10)14/h2-3,8,17H,4-7H2,1H3,(H2,15,20)
InChIKeyYDJALHFTWHBVBU-UHFFFAOYSA-N
XLogP1.30
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
CID 63287156
N-(3-amino-3-sulfanylidenepropyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287068
N-(3-amino-3-sulfanylidenepropyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 55172473
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63287161
N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 104785884
N-(3-amino-3-sulfanylidenepropyl)-4-iodo-N-(2-methoxyethyl)benzamide
CID 63287439
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-methylbenzamide
CID 115902345

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide (CID 107676080) is N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide is COCCN(CCC(N)=S)C(=O)c1ccc(O)cc1F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide?
The InChIKey is YDJALHFTWHBVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-19-7-6-16(5-4-12(15)20)13(18)10-3-2-9(17)8-11(10)14/h2-3,8,17H,4-7H2,1H3,(H2,15,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide has a molecular weight of 300.35 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 107676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).