N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide

C13H16F2N2O2S — CID 63287156

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O2S/c1-19-7-6-17(5-4-12(16)20)13(18)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7H2,1H3,(H2,16,20)
InChIKeyLLCILILUNYOLRN-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.73
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide (PubChem CID 63287156) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
PubChem CID63287156
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O2S/c1-19-7-6-17(5-4-12(16)20)13(18)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7H2,1H3,(H2,16,20)
InChIKeyLLCILILUNYOLRN-UHFFFAOYSA-N
XLogP1.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
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)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 107676080
N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287068
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
methyl 3-[(2,5-difluorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78958878
N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 104785884
methyl 3-[(4-fluoro-2-methylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115745885
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63287161
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide (CID 63287156) is N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide is COCCN(CCC(N)=S)C(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is LLCILILUNYOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-19-7-6-17(5-4-12(16)20)13(18)10-3-2-9(14)8-11(10)15/h2-3,8H,4-7H2,1H3,(H2,16,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 302.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 63287156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).