N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide

C9H12BrN3O2S — CID 107965180

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
SMILESCC(CNC(=O)c1csc(Br)c1)C(N)=NO
InChIInChI=1S/C9H12BrN3O2S/c1-5(8(11)13-15)3-12-9(14)6-2-7(10)16-4-6/h2,4-5,15H,3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyQVJNTVCEEDNWEX-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.62
Rot. Bonds4

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide (PubChem CID 107965180) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
PubChem CID107965180
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
SMILESCC(CNC(=O)c1csc(Br)c1)C(N)=NO
InChIInChI=1S/C9H12BrN3O2S/c1-5(8(11)13-15)3-12-9(14)6-2-7(10)16-4-6/h2,4-5,15H,3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyQVJNTVCEEDNWEX-UHFFFAOYSA-N
XLogP1.62
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.62
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-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromobenzamide
CID 55102187
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,5-dihydroxybenzamide
CID 107705617
N-(2-amino-2-hydroxyiminoethyl)-5-bromothiophene-3-carboxamide
CID 107965115
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromopyridine-3-carboxamide
CID 76952947
5-bromo-N-(2,3,3-trimethylbutyl)thiophene-3-carboxamide
CID 78965929
5-bromo-N-[2-(2-hydroxypropylamino)ethyl]thiophene-3-carboxamide
CID 107963728
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-iodobenzamide
CID 76952996
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
CID 80642272
(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833350
4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538251
N-(3-amino-3-hydroxyimino-2-methylpropyl)furan-3-carboxamide
CID 76952612

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide (CID 107965180) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide is CC(CNC(=O)c1csc(Br)c1)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide?
The InChIKey is QVJNTVCEEDNWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-5(8(11)13-15)3-12-9(14)6-2-7(10)16-4-6/h2,4-5,15H,3H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide has a molecular weight of 306.19 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide is sourced from PubChem (CID 107965180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).