2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide

C13H11Br2N3O2S — CID 107965172

IUPAC2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
SMILESN/C(=N/O)c1ccc(CNC(=O)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C13H11Br2N3O2S/c14-10-5-9(11(15)21-10)13(19)17-6-7-1-3-8(4-2-7)12(16)18-20/h1-5,20H,6H2,(H2,16,18)(H,17,19)
InChIKeyJLJAWNDMSMJBPL-UHFFFAOYSA-N
MW433.13 g/mol
LogP3.30
Rot. Bonds4

About 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide

2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide (PubChem CID 107965172) has the molecular formula C13H11Br2N3O2S and a molecular weight of 433.13 g/mol. Its IUPAC name is 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
PubChem CID107965172
Molecular FormulaC13H11Br2N3O2S
Molecular Weight433.13 g/mol
Exact Mass430.89
IUPAC Name2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
SMILESN/C(=N/O)c1ccc(CNC(=O)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C13H11Br2N3O2S/c14-10-5-9(11(15)21-10)13(19)17-6-7-1-3-8(4-2-7)12(16)18-20/h1-5,20H,6H2,(H2,16,18)(H,17,19)
InChIKeyJLJAWNDMSMJBPL-UHFFFAOYSA-N
XLogP3.30
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.13
LogP ≤ 53.30
H-Bond Donors ≤ 53
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-[(2E)-2-amino-2-hydroxyiminoethyl]-2,5-dibromothiophene-3-carboxamide
CID 107965114
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 76932895
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
2,5-dibromo-N-[(3-chloro-4-fluorophenyl)methyl]thiophene-3-carboxamide
CID 113237311
N-(2-amino-2-oxoethyl)-2,5-dibromothiophene-3-carboxamide
CID 103673208
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 103790121
N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide
CID 103806244
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
CID 104671989
2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
CID 107963897
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 76939190

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide (CID 107965172) is 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide is N/C(=N/O)c1ccc(CNC(=O)c2cc(Br)sc2Br)cc1.
What is the InChIKey of 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide?
The InChIKey is JLJAWNDMSMJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N3O2S/c14-10-5-9(11(15)21-10)13(19)17-6-7-1-3-8(4-2-7)12(16)18-20/h1-5,20H,6H2,(H2,16,18)(H,17,19).
What are the key properties of 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide?
2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide has a molecular weight of 433.13 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 107965172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).