5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide

C13H10BrN3O2S — CID 1016572

IUPAC5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)c1cncc(Br)c1
InChIInChI=1S/C13H10BrN3O2S/c14-9-5-8(6-15-7-9)12(19)17-13(20)16-10-3-1-2-4-11(10)18/h1-7,18H,(H2,16,17,19,20)
InChIKeyVKTWVJWRNBKAGP-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.68
Rot. Bonds2

About 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1016572) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1016572
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Name5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)c1cncc(Br)c1
InChIInChI=1S/C13H10BrN3O2S/c14-9-5-8(6-15-7-9)12(19)17-13(20)16-10-3-1-2-4-11(10)18/h1-7,18H,(H2,16,17,19,20)
InChIKeyVKTWVJWRNBKAGP-UHFFFAOYSA-N
XLogP2.68
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1016572) is 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1ccccc1O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is VKTWVJWRNBKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c14-9-5-8(6-15-7-9)12(19)17-13(20)16-10-3-1-2-4-11(10)18/h1-7,18H,(H2,16,17,19,20).
What are the key properties of 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 352.21 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1016572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).