5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide

C14H13BrN2O2S — CID 79989759

IUPAC5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide
SMILESC/C(=N/O)c1cccc(NC(=O)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C14H13BrN2O2S/c1-8-6-12(20-13(8)15)14(18)16-11-5-3-4-10(7-11)9(2)17-19/h3-7,19H,1-2H3,(H,16,18)/b17-9-
InChIKeyYVMTZUWXVKYZQY-MFOYZWKCSA-N
MW353.24 g/mol
LogP4.27
Rot. Bonds3

About 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide

5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide (PubChem CID 79989759) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide
PubChem CID79989759
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide
SMILESC/C(=N/O)c1cccc(NC(=O)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C14H13BrN2O2S/c1-8-6-12(20-13(8)15)14(18)16-11-5-3-4-10(7-11)9(2)17-19/h3-7,19H,1-2H3,(H,16,18)/b17-9-
InChIKeyYVMTZUWXVKYZQY-MFOYZWKCSA-N
XLogP4.27
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(dimethylcarbamoyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79914678
5-bromo-N-(3-hydroxyphenyl)-4-methylthiophene-2-carboxamide
CID 79989528
methyl N-[3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 79917096
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24691047
2,5-dibromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 114373061
3,4-dihydroxy-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 107728450
5-bromo-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 24697212
3-bromo-2-fluoro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 107953598
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842
5-bromo-2-fluoro-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 43095783
N-(3-carbamoylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 78779650
N-(4-amino-3-bromophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 82862298

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide (CID 79989759) is 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide is C/C(=N/O)c1cccc(NC(=O)c2cc(C)c(Br)s2)c1.
What is the InChIKey of 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is YVMTZUWXVKYZQY-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-8-6-12(20-13(8)15)14(18)16-11-5-3-4-10(7-11)9(2)17-19/h3-7,19H,1-2H3,(H,16,18)/b17-9-.
What are the key properties of 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide?
5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 353.24 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79989759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).