5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide

C14H14BrN3O2S — CID 107800842

IUPAC5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)sc1Br
InChIInChI=1S/C14H14BrN3O2S/c1-7-4-3-5-9(11(7)13(16)18-20)17-14(19)10-6-8(2)12(15)21-10/h3-6,20H,1-2H3,(H2,16,18)(H,17,19)
InChIKeyFNISKOZXHPNGQH-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.47
Rot. Bonds3

About 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide

5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide (PubChem CID 107800842) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
PubChem CID107800842
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)sc1Br
InChIInChI=1S/C14H14BrN3O2S/c1-7-4-3-5-9(11(7)13(16)18-20)17-14(19)10-6-8(2)12(15)21-10/h3-6,20H,1-2H3,(H2,16,18)(H,17,19)
InChIKeyFNISKOZXHPNGQH-UHFFFAOYSA-N
XLogP3.47
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.47
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-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
5-bromo-N-(3-hydroxy-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79990193
5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 107809904
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107800749
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide
CID 79998067
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 107800757
5-bromo-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 79989759
5-bromo-N-(5-bromo-2-chlorophenyl)-4-methylthiophene-2-carboxamide
CID 79990693
5-bromo-4-methyl-N-[2-(methylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 79998270
5-bromo-N-(2-cyano-3-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 79925633

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide (CID 107800842) is 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)sc1Br.
What is the InChIKey of 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is FNISKOZXHPNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-7-4-3-5-9(11(7)13(16)18-20)17-14(19)10-6-8(2)12(15)21-10/h3-6,20H,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide?
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 368.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 107800842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).