5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide

C18H17BrN4O3S — CID 54860084

IUPAC5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1cncc(Br)c1
InChIInChI=1S/C18H17BrN4O3S/c19-14-8-13(10-20-11-14)16(24)22-18(27)21-15-3-1-2-12(9-15)17(25)23-4-6-26-7-5-23/h1-3,8-11H,4-7H2,(H2,21,22,24,27)
InChIKeyWPJPIIXCSGDZHX-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.44
Rot. Bonds3

About 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 54860084) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID54860084
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Name5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1cncc(Br)c1
InChIInChI=1S/C18H17BrN4O3S/c19-14-8-13(10-20-11-14)16(24)22-18(27)21-15-3-1-2-12(9-15)17(25)23-4-6-26-7-5-23/h1-3,8-11H,4-7H2,(H2,21,22,24,27)
InChIKeyWPJPIIXCSGDZHX-UHFFFAOYSA-N
XLogP2.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(3-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1016571
4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205854
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205877
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205900
N-(3-chlorophenyl)-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103815
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
2-bromo-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
CID 46736679
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide (CID 54860084) is 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1cccc(C(=O)N2CCOCC2)c1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is WPJPIIXCSGDZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c19-14-8-13(10-20-11-14)16(24)22-18(27)21-15-3-1-2-12(9-15)17(25)23-4-6-26-7-5-23/h1-3,8-11H,4-7H2,(H2,21,22,24,27).
What are the key properties of 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 449.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 54860084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).