2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

C17H16BrN3O3S — CID 4240241

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSCc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16BrN3O3S/c1-12(14-3-2-4-16(9-14)21(23)24)19-20-17(22)11-25-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyIBBGRNYDMBWBPA-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.13
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 4240241) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
PubChem CID4240241
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSCc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16BrN3O3S/c1-12(14-3-2-4-16(9-14)21(23)24)19-20-17(22)11-25-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyIBBGRNYDMBWBPA-UHFFFAOYSA-N
XLogP4.13
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 46501689
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
N-[1-(3-bromophenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 3306494
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6134660
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (CID 4240241) is 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSCc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is IBBGRNYDMBWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-12(14-3-2-4-16(9-14)21(23)24)19-20-17(22)11-25-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 422.30 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4240241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).