5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide

C17H17BrN4O2S — CID 1016458

IUPAC5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cncc(Br)c1
InChIInChI=1S/C17H17BrN4O2S/c18-13-9-12(10-19-11-13)16(23)21-17(25)20-14-1-3-15(4-2-14)22-5-7-24-8-6-22/h1-4,9-11H,5-8H2,(H2,20,21,23,25)
InChIKeyDJUZSLUQWIGRGM-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.81
Rot. Bonds3

About 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1016458) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1016458
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cncc(Br)c1
InChIInChI=1S/C17H17BrN4O2S/c18-13-9-12(10-19-11-13)16(23)21-17(25)20-14-1-3-15(4-2-14)22-5-7-24-8-6-22/h1-4,9-11H,5-8H2,(H2,20,21,23,25)
InChIKeyDJUZSLUQWIGRGM-UHFFFAOYSA-N
XLogP2.81
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1016458) is 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is DJUZSLUQWIGRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c18-13-9-12(10-19-11-13)16(23)21-17(25)20-14-1-3-15(4-2-14)22-5-7-24-8-6-22/h1-4,9-11H,5-8H2,(H2,20,21,23,25).
What are the key properties of 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1016458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).