2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide

C15H14N2O3S — CID 18586808

IUPAC2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
SMILESCSc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O3S/c1-21-14-8-2-11(3-9-14)10-15(18)16-12-4-6-13(7-5-12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyPKYJREITKGBSFI-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.50
Rot. Bonds5

About 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide

2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide (PubChem CID 18586808) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
PubChem CID18586808
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
SMILESCSc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O3S/c1-21-14-8-2-11(3-9-14)10-15(18)16-12-4-6-13(7-5-12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKeyPKYJREITKGBSFI-UHFFFAOYSA-N
XLogP3.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
N-[4-[acetyl(methyl)amino]phenyl]-2-(4-nitrophenyl)acetamide
CID 3250699
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide (CID 18586808) is 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide is CSc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide?
The InChIKey is PKYJREITKGBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-21-14-8-2-11(3-9-14)10-15(18)16-12-4-6-13(7-5-12)17(19)20/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide?
2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide has a molecular weight of 302.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 18586808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).