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

C12H16BrN3O2S — CID 63287312

IUPACN-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(Br)cn1
InChIInChI=1S/C12H16BrN3O2S/c1-18-7-6-16(5-4-11(14)19)12(17)10-3-2-9(13)8-15-10/h2-3,8H,4-7H2,1H3,(H2,14,19)
InChIKeyCFNOVDSTATYQMH-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.61
Rot. Bonds7

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

N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide (PubChem CID 63287312) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
PubChem CID63287312
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCN(CCC(N)=S)C(=O)c1ccc(Br)cn1
InChIInChI=1S/C12H16BrN3O2S/c1-18-7-6-16(5-4-11(14)19)12(17)10-3-2-9(13)8-15-10/h2-3,8H,4-7H2,1H3,(H2,14,19)
InChIKeyCFNOVDSTATYQMH-UHFFFAOYSA-N
XLogP1.61
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide (CID 63287312) is N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide is COCCN(CCC(N)=S)C(=O)c1ccc(Br)cn1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide?
The InChIKey is CFNOVDSTATYQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-18-7-6-16(5-4-11(14)19)12(17)10-3-2-9(13)8-15-10/h2-3,8H,4-7H2,1H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide has a molecular weight of 346.25 g/mol, XLogP of 1.61, 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-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 63287312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).