3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide

C13H12BrN3O2S — CID 76932721

IUPAC3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)c1cccc(C(N)=NO)c1
InChIInChI=1S/C13H12BrN3O2S/c1-17(13(18)11-10(14)5-6-20-11)9-4-2-3-8(7-9)12(15)16-19/h2-7,19H,1H3,(H2,15,16)
InChIKeyUEUXVTWQAPKEIT-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.88
Rot. Bonds3

About 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide

3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide (PubChem CID 76932721) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide
PubChem CID76932721
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)c1cccc(C(N)=NO)c1
InChIInChI=1S/C13H12BrN3O2S/c1-17(13(18)11-10(14)5-6-20-11)9-4-2-3-8(7-9)12(15)16-19/h2-7,19H,1H3,(H2,15,16)
InChIKeyUEUXVTWQAPKEIT-UHFFFAOYSA-N
XLogP2.88
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
3-bromo-N-(3-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 63799890
3-hydroxy-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76979219
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 76982250
3-bromo-N-methyl-N-(3-nitrophenyl)thiophene-2-carboxamide
CID 166434950
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,5-dimethylfuran-2-carboxamide
CID 76932906
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76932829
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 76979261
5-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylpyridine-2-carboxamide
CID 104639481
N'-hydroxy-3-[methyl(1,3-thiazol-2-yl)amino]benzenecarboximidamide
CID 76979406
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide
CID 77054805

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide (CID 76932721) is 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1sccc1Br)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide?
The InChIKey is UEUXVTWQAPKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-17(13(18)11-10(14)5-6-20-11)9-4-2-3-8(7-9)12(15)16-19/h2-7,19H,1H3,(H2,15,16).
What are the key properties of 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide?
3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 76932721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).