N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide

C9H12BrN3O2S — CID 79997188

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)C(N)=NO)sc1Br
InChIInChI=1S/C9H12BrN3O2S/c1-4-3-6(16-7(4)10)9(14)12-5(2)8(11)13-15/h3,5,15H,1-2H3,(H2,11,13)(H,12,14)
InChIKeyCTMPGFSSBGEOGS-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.68
Rot. Bonds3

About N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide (PubChem CID 79997188) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
PubChem CID79997188
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)C(N)=NO)sc1Br
InChIInChI=1S/C9H12BrN3O2S/c1-4-3-6(16-7(4)10)9(14)12-5(2)8(11)13-15/h3,5,15H,1-2H3,(H2,11,13)(H,12,14)
InChIKeyCTMPGFSSBGEOGS-UHFFFAOYSA-N
XLogP1.68
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.68
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-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 79926896
5-bromo-4-methyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thiophene-2-carboxamide
CID 112697589
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-carboxamide
CID 83178239
N-[(2S)-1-aminopropan-2-yl]-5-bromo-4-methylthiophene-2-carboxamide;hydrochloride
CID 130662551
[(5-bromo-4-methylthiophene-2-carbonyl)amino]urea
CID 79996515
5-bromo-4-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)thiophene-2-carboxamide
CID 79964792
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-3,5-dibromobenzamide
CID 114022873
5-bromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79947234
5-bromo-N-(4-methoxybutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79936109
5-bromo-N-[1-(dimethylamino)propan-2-yl]-4-methylthiophene-2-carboxamide
CID 82939691
5-bromo-4-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]thiophene-2-carboxamide
CID 79988999
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 107563587

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide (CID 79997188) is N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NC(C)C(N)=NO)sc1Br.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide?
The InChIKey is CTMPGFSSBGEOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-4-3-6(16-7(4)10)9(14)12-5(2)8(11)13-15/h3,5,15H,1-2H3,(H2,11,13)(H,12,14).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide has a molecular weight of 306.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79997188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).