2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide

C17H17N3O3S — CID 689763

IUPAC2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccccc1CSCC(=O)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3S/c1-13-6-2-3-8-15(13)11-24-12-17(21)19-18-10-14-7-4-5-9-16(14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyLMLMYPQRYULUDN-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.29
Rot. Bonds7

About 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide

2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 689763) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
PubChem CID689763
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccccc1CSCC(=O)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3S/c1-13-6-2-3-8-15(13)11-24-12-17(21)19-18-10-14-7-4-5-9-16(14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyLMLMYPQRYULUDN-UHFFFAOYSA-N
XLogP3.29
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.29
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)-benzylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5393530
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6091619
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6902022
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
N-[(4-fluorophenyl)methylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 758345
N-[(2-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 790794
2-(2-ethylphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 19182341
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6069223

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide (CID 689763) is 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide is Cc1ccccc1CSCC(=O)NN=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LMLMYPQRYULUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-13-6-2-3-8-15(13)11-24-12-17(21)19-18-10-14-7-4-5-9-16(14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide?
2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 343.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 689763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).