N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide

C20H18BrN3OS — CID 3141494

IUPACN-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
SMILESCc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(Br)cc3)c2c1
InChIInChI=1S/C20H18BrN3OS/c1-13-3-8-18-17(9-13)19(10-14(2)23-18)26-12-20(25)24-22-11-15-4-6-16(21)7-5-15/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyZXLYTECAKADYNX-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.86
Rot. Bonds5

About N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide

N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide (PubChem CID 3141494) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
PubChem CID3141494
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
SMILESCc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(Br)cc3)c2c1
InChIInChI=1S/C20H18BrN3OS/c1-13-3-8-18-17(9-13)19(10-14(2)23-18)26-12-20(25)24-22-11-15-4-6-16(21)7-5-15/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyZXLYTECAKADYNX-UHFFFAOYSA-N
XLogP4.86
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
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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Related Compounds

4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 5433692
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
4-[[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 1130711
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3141496
4-[(Z)-[[2-(4,6-dimethylquinolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 7452917
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
2-(2-methylquinolin-4-yl)sulfanyl-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5410271
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide (CID 3141494) is N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide is Cc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(Br)cc3)c2c1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide?
The InChIKey is ZXLYTECAKADYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-13-3-8-18-17(9-13)19(10-14(2)23-18)26-12-20(25)24-22-11-15-4-6-16(21)7-5-15/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide?
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide has a molecular weight of 428.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3141494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).