2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide

C11H15Br2N3O2S — CID 107965106

IUPAC2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
SMILESCCC(CC)(NC(=O)c1cc(Br)sc1Br)/C(N)=N/O
InChIInChI=1S/C11H15Br2N3O2S/c1-3-11(4-2,10(14)16-18)15-9(17)6-5-7(12)19-8(6)13/h5,18H,3-4H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyOYUSEXSODAEIIL-UHFFFAOYSA-N
MW413.14 g/mol
LogP3.31
Rot. Bonds5

About 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide

2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide (PubChem CID 107965106) has the molecular formula C11H15Br2N3O2S and a molecular weight of 413.14 g/mol. Its IUPAC name is 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
PubChem CID107965106
Molecular FormulaC11H15Br2N3O2S
Molecular Weight413.14 g/mol
Exact Mass410.93
IUPAC Name2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
SMILESCCC(CC)(NC(=O)c1cc(Br)sc1Br)/C(N)=N/O
InChIInChI=1S/C11H15Br2N3O2S/c1-3-11(4-2,10(14)16-18)15-9(17)6-5-7(12)19-8(6)13/h5,18H,3-4H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyOYUSEXSODAEIIL-UHFFFAOYSA-N
XLogP3.31
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 53.31
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

5-bromo-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiophene-3-carboxamide
CID 114021716
2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 61134108
N-[(2E)-2-amino-2-hydroxyiminoethyl]-2,5-dibromothiophene-3-carboxamide
CID 107965114
3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 107956471
N-(1-amino-2,4-dimethylpentan-2-yl)-2,5-dibromothiophene-3-carboxamide
CID 103807196
3-bromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]pyridine-2-carboxamide
CID 107525349
N-(2-amino-2-oxoethyl)-2,5-dibromothiophene-3-carboxamide
CID 103673208
3-[(2,5-dibromothiophene-3-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263257
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-1-benzofuran-3-carboxamide
CID 77020886
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930018
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81267478
N-(1-amino-2-cyclopropylpropan-2-yl)-2,5-dibromothiophene-3-carboxamide;hydrochloride
CID 119575026

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide (CID 107965106) is 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide is CCC(CC)(NC(=O)c1cc(Br)sc1Br)/C(N)=N/O.
What is the InChIKey of 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide?
The InChIKey is OYUSEXSODAEIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2N3O2S/c1-3-11(4-2,10(14)16-18)15-9(17)6-5-7(12)19-8(6)13/h5,18H,3-4H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide?
2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide has a molecular weight of 413.14 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 107965106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).