N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide

C17H18BrN3O2S — CID 5349688

IUPACN'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(Br)s2)c(C)c1
InChIInChI=1S/C17H18BrN3O2S/c1-11-3-5-14(12(2)9-11)20-16(22)7-8-17(23)21-19-10-13-4-6-15(18)24-13/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,21,23)/b19-10+
InChIKeyNRMWOUUXLPWGEX-VXLYETTFSA-N
MW408.32 g/mol
LogP4.00
Rot. Bonds6

About N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide

N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide (PubChem CID 5349688) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide
PubChem CID5349688
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC NameN'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(Br)s2)c(C)c1
InChIInChI=1S/C17H18BrN3O2S/c1-11-3-5-14(12(2)9-11)20-16(22)7-8-17(23)21-19-10-13-4-6-15(18)24-13/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,21,23)/b19-10+
InChIKeyNRMWOUUXLPWGEX-VXLYETTFSA-N
XLogP4.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide?
The IUPAC name of N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide (CID 5349688) is N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide is Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(Br)s2)c(C)c1.
What is the InChIKey of N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide?
The InChIKey is NRMWOUUXLPWGEX-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-11-3-5-14(12(2)9-11)20-16(22)7-8-17(23)21-19-10-13-4-6-15(18)24-13/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,21,23)/b19-10+.
What are the key properties of N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide?
N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide has a molecular weight of 408.32 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromothiophen-2-yl)methylideneamino]-N-(2,4-dimethylphenyl)butanediamide is sourced from PubChem (CID 5349688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).