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

C12H8Br2FN3O2S — CID 107965169

IUPAC2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
SMILESN/C(=N/O)c1cc(NC(=O)c2cc(Br)sc2Br)ccc1F
InChIInChI=1S/C12H8Br2FN3O2S/c13-9-4-7(10(14)21-9)12(19)17-5-1-2-8(15)6(3-5)11(16)18-20/h1-4,20H,(H2,16,18)(H,17,19)
InChIKeyWONFXMMKXGVVRK-UHFFFAOYSA-N
MW437.09 g/mol
LogP3.76
Rot. Bonds3

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

2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide (PubChem CID 107965169) has the molecular formula C12H8Br2FN3O2S and a molecular weight of 437.09 g/mol. Its IUPAC name is 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
PubChem CID107965169
Molecular FormulaC12H8Br2FN3O2S
Molecular Weight437.09 g/mol
Exact Mass434.87
IUPAC Name2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
SMILESN/C(=N/O)c1cc(NC(=O)c2cc(Br)sc2Br)ccc1F
InChIInChI=1S/C12H8Br2FN3O2S/c13-9-4-7(10(14)21-9)12(19)17-5-1-2-8(15)6(3-5)11(16)18-20/h1-4,20H,(H2,16,18)(H,17,19)
InChIKeyWONFXMMKXGVVRK-UHFFFAOYSA-N
XLogP3.76
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.09
LogP ≤ 53.76
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

4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
CID 136905916
3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 79975885
1-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 81119743
N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 76939500
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
CID 77099519
N-(4-amino-3-methoxyphenyl)-2,5-dibromothiophene-3-carboxamide
CID 103805348
2,5-dibromo-N-(2,4-dichlorophenyl)thiophene-3-carboxamide
CID 113237204

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide (CID 107965169) is 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide is N/C(=N/O)c1cc(NC(=O)c2cc(Br)sc2Br)ccc1F.
What is the InChIKey of 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide?
The InChIKey is WONFXMMKXGVVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2FN3O2S/c13-9-4-7(10(14)21-9)12(19)17-5-1-2-8(15)6(3-5)11(16)18-20/h1-4,20H,(H2,16,18)(H,17,19).
What are the key properties of 2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide?
2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide has a molecular weight of 437.09 g/mol, XLogP of 3.76, 3 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-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 107965169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).