N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide

C15H12BrN3O2S — CID 1016582

IUPACN-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C15H12BrN3O2S/c1-9(20)10-3-2-4-13(6-10)18-15(22)19-14(21)11-5-12(16)8-17-7-11/h2-8H,1H3,(H2,18,19,21,22)
InChIKeyVMVAQKZYRKXDJB-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.17
Rot. Bonds3

About N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide

N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide (PubChem CID 1016582) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide
PubChem CID1016582
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C15H12BrN3O2S/c1-9(20)10-3-2-4-13(6-10)18-15(22)19-14(21)11-5-12(16)8-17-7-11/h2-8H,1H3,(H2,18,19,21,22)
InChIKeyVMVAQKZYRKXDJB-UHFFFAOYSA-N
XLogP3.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.17
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 N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide (CID 1016582) is N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide is CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide?
The InChIKey is VMVAQKZYRKXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-9(20)10-3-2-4-13(6-10)18-15(22)19-14(21)11-5-12(16)8-17-7-11/h2-8H,1H3,(H2,18,19,21,22).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide?
N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide has a molecular weight of 378.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-5-bromopyridine-3-carboxamide is sourced from PubChem (CID 1016582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).