3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide

C14H13BrN2OS — CID 4187812

IUPAC3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide
SMILESCCc1ccc(C=NNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C14H13BrN2OS/c1-2-12-6-7-13(19-12)9-16-17-14(18)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3,(H,17,18)
InChIKeyFVQFOZXGOWRIDQ-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.84
Rot. Bonds4

About 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide

3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide (PubChem CID 4187812) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide
PubChem CID4187812
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide
SMILESCCc1ccc(C=NNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C14H13BrN2OS/c1-2-12-6-7-13(19-12)9-16-17-14(18)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3,(H,17,18)
InChIKeyFVQFOZXGOWRIDQ-UHFFFAOYSA-N
XLogP3.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 681118
N-[(5-ethylthiophen-2-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 840834
N-[(5-ethylthiophen-2-yl)methylideneamino]-4-methylbenzamide
CID 4188286
N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 4122673
N-[(5-ethylthiophen-2-yl)methylideneamino]-2-fluorobenzamide
CID 5157104
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(dimethylamino)benzamide
CID 126003739
3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001
N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 5412339
N-[(5-bromothiophen-2-yl)methylideneamino]-5-propylthiophene-3-carboxamide
CID 5083807
3-bromo-N-[(2-iodophenyl)methylideneamino]benzamide
CID 3586825
3-bromo-N-[(2-bromo-5-hydroxyphenyl)methylideneamino]benzamide
CID 71951581
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide (CID 4187812) is 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide is CCc1ccc(C=NNC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide?
The InChIKey is FVQFOZXGOWRIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-2-12-6-7-13(19-12)9-16-17-14(18)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide?
3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide has a molecular weight of 337.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 4187812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).