3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide

C18H20N2O3S — CID 8624193

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1ccc(SCCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C18H20N2O3S/c1-12-7-8-15(11-13(12)2)24-10-9-18(21)19-16-5-4-6-17(14(16)3)20(22)23/h4-8,11H,9-10H2,1-3H3,(H,19,21)
InChIKeyGUPJHHATBVXYST-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.64
Rot. Bonds6

About 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 8624193) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID8624193
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1ccc(SCCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C18H20N2O3S/c1-12-7-8-15(11-13(12)2)24-10-9-18(21)19-16-5-4-6-17(14(16)3)20(22)23/h4-8,11H,9-10H2,1-3H3,(H,19,21)
InChIKeyGUPJHHATBVXYST-UHFFFAOYSA-N
XLogP4.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.64
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'}

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Related Compounds

2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
CID 30871598
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 86917898
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
2-(2,4-dimethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26416516
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 2547725
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide (CID 8624193) is 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide is Cc1ccc(SCCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is GUPJHHATBVXYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-7-8-15(11-13(12)2)24-10-9-18(21)19-16-5-4-6-17(14(16)3)20(22)23/h4-8,11H,9-10H2,1-3H3,(H,19,21).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 8624193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).