5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide

C11H16BrN3O2S — CID 114021716

IUPAC5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide
SMILESCCC(CC)(NC(=O)c1csc(Br)c1)C(N)=NO
InChIInChI=1S/C11H16BrN3O2S/c1-3-11(4-2,10(13)15-17)14-9(16)7-5-8(12)18-6-7/h5-6,17H,3-4H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyZCLDQJONKGBQIO-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.55
Rot. Bonds5

About 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide

5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide (PubChem CID 114021716) has the molecular formula C11H16BrN3O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide
PubChem CID114021716
Molecular FormulaC11H16BrN3O2S
Molecular Weight334.24 g/mol
Exact Mass333.01
IUPAC Name5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide
SMILESCCC(CC)(NC(=O)c1csc(Br)c1)C(N)=NO
InChIInChI=1S/C11H16BrN3O2S/c1-3-11(4-2,10(13)15-17)14-9(16)7-5-8(12)18-6-7/h5-6,17H,3-4H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyZCLDQJONKGBQIO-UHFFFAOYSA-N
XLogP2.55
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.55
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

2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
CID 107965106
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-bromothiophene-3-carboxamide
CID 61219456
3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 107956471
5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
CID 107966069
5-bromo-N-(1-hydroxy-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 64557581
5-bromo-N-(1-bromo-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 107966156
3-bromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]pyridine-2-carboxamide
CID 107525349
N-(2-amino-2-hydroxyiminoethyl)-5-bromothiophene-3-carboxamide
CID 107965115
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
CID 107965180
5-bromo-N-(2-ethyl-2-hydroxybutyl)thiophene-3-carboxamide
CID 65111095
4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
CID 81289261
5-bromo-N-(3-hydroxy-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 115884352

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide (CID 114021716) is 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide is CCC(CC)(NC(=O)c1csc(Br)c1)C(N)=NO.
What is the InChIKey of 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide?
The InChIKey is ZCLDQJONKGBQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S/c1-3-11(4-2,10(13)15-17)14-9(16)7-5-8(12)18-6-7/h5-6,17H,3-4H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide?
5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide has a molecular weight of 334.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 114021716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).