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

C15H14BrN3O2S — CID 1016580

IUPAC5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C15H14BrN3O2S/c1-2-21-13-5-3-12(4-6-13)18-15(22)19-14(20)10-7-11(16)9-17-8-10/h3-9H,2H2,1H3,(H2,18,19,20,22)
InChIKeyITWGBXMOFQSQSI-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.37
Rot. Bonds4

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

5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1016580) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1016580
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C15H14BrN3O2S/c1-2-21-13-5-3-12(4-6-13)18-15(22)19-14(20)10-7-11(16)9-17-8-10/h3-9H,2H2,1H3,(H2,18,19,20,22)
InChIKeyITWGBXMOFQSQSI-UHFFFAOYSA-N
XLogP3.37
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.37
H-Bond Donors ≤ 52
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 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1016580) is 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is CCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is ITWGBXMOFQSQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-2-21-13-5-3-12(4-6-13)18-15(22)19-14(20)10-7-11(16)9-17-8-10/h3-9H,2H2,1H3,(H2,18,19,20,22).
What are the key properties of 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 380.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-ethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1016580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).