5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide

C14H12BrN3O2S — CID 1334532

IUPAC5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCc1cc(O)ccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C14H12BrN3O2S/c1-8-4-11(19)2-3-12(8)17-14(21)18-13(20)9-5-10(15)7-16-6-9/h2-7,19H,1H3,(H2,17,18,20,21)
InChIKeyLOZLLJDHKUMHBN-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.98
Rot. Bonds2

About 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1334532) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1334532
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCc1cc(O)ccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C14H12BrN3O2S/c1-8-4-11(19)2-3-12(8)17-14(21)18-13(20)9-5-10(15)7-16-6-9/h2-7,19H,1H3,(H2,17,18,20,21)
InChIKeyLOZLLJDHKUMHBN-UHFFFAOYSA-N
XLogP2.98
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1334532) is 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide is Cc1cc(O)ccc1NC(=S)NC(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is LOZLLJDHKUMHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-8-4-11(19)2-3-12(8)17-14(21)18-13(20)9-5-10(15)7-16-6-9/h2-7,19H,1H3,(H2,17,18,20,21).
What are the key properties of 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-hydroxy-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1334532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).