N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide

C9H11Cl2N3O2S — CID 114021714

IUPACN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
SMILESCCC(NC(=O)c1cc(Cl)sc1Cl)/C(N)=N/O
InChIInChI=1S/C9H11Cl2N3O2S/c1-2-5(8(12)14-16)13-9(15)4-3-6(10)17-7(4)11/h3,5,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyWITUETKASUJLGX-UHFFFAOYSA-N
MW296.18 g/mol
LogP2.31
Rot. Bonds4

About N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide

N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide (PubChem CID 114021714) has the molecular formula C9H11Cl2N3O2S and a molecular weight of 296.18 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
PubChem CID114021714
Molecular FormulaC9H11Cl2N3O2S
Molecular Weight296.18 g/mol
Exact Mass294.99
IUPAC NameN-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
SMILESCCC(NC(=O)c1cc(Cl)sc1Cl)/C(N)=N/O
InChIInChI=1S/C9H11Cl2N3O2S/c1-2-5(8(12)14-16)13-9(15)4-3-6(10)17-7(4)11/h3,5,16H,2H2,1H3,(H2,12,14)(H,13,15)
InChIKeyWITUETKASUJLGX-UHFFFAOYSA-N
XLogP2.31
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 52.31
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

N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 107965162
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
CID 114020996
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dibromobenzamide
CID 114375216
N-(1-bromobutan-2-yl)-2,5-dichlorothiophene-3-carboxamide
CID 107966093
N-(1-amino-1-hydroxyiminobutan-2-yl)-5-fluoro-2-methylbenzamide
CID 76986011
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
CID 62509807
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 47069930
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 81307814
1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
CID 107654451
2,5-dichloro-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 17409200
N-[(3E)-3-amino-3-hydroxyiminopropyl]-2,5-dichlorothiophene-3-carboxamide
CID 107965178

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide (CID 114021714) is N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide is CCC(NC(=O)c1cc(Cl)sc1Cl)/C(N)=N/O.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
The InChIKey is WITUETKASUJLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2S/c1-2-5(8(12)14-16)13-9(15)4-3-6(10)17-7(4)11/h3,5,16H,2H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide?
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide has a molecular weight of 296.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide is sourced from PubChem (CID 114021714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).