N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide

C12H16FN3O2S — CID 104785884

IUPACN-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCN(CCC(N)=S)C(=O)c1cncc(F)c1
InChIInChI=1S/C12H16FN3O2S/c1-18-5-4-16(3-2-11(14)19)12(17)9-6-10(13)8-15-7-9/h6-8H,2-5H2,1H3,(H2,14,19)
InChIKeyBUIOOYOOZYYWPQ-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.99
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 104785884) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
PubChem CID104785884
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCN(CCC(N)=S)C(=O)c1cncc(F)c1
InChIInChI=1S/C12H16FN3O2S/c1-18-5-4-16(3-2-11(14)19)12(17)9-6-10(13)8-15-7-9/h6-8H,2-5H2,1H3,(H2,14,19)
InChIKeyBUIOOYOOZYYWPQ-UHFFFAOYSA-N
XLogP0.99
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
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)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-(2-methoxyethyl)benzamide
CID 63287704
N-(3-amino-3-sulfanylidenepropyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
CID 63287156
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-5-fluoropyridine-3-carboxamide
CID 104785864
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
N-(3-amino-3-sulfanylidenepropyl)-4-iodo-N-(2-methoxyethyl)benzamide
CID 63287439
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 107961794
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)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63287161

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 104785884) is N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide is COCCN(CCC(N)=S)C(=O)c1cncc(F)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
The InChIKey is BUIOOYOOZYYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-18-5-4-16(3-2-11(14)19)12(17)9-6-10(13)8-15-7-9/h6-8H,2-5H2,1H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-5-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 104785884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).