N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide

C17H18N2O3S — CID 926016

IUPACN-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cc(C)cc(NC(=O)CCSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N2O3S/c1-12-9-13(2)11-14(10-12)18-17(20)7-8-23-16-5-3-15(4-6-16)19(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)
InChIKeyUSNRDACGDQHQNA-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.33
Rot. Bonds6

About N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide

N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 926016) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
PubChem CID926016
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cc(C)cc(NC(=O)CCSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N2O3S/c1-12-9-13(2)11-14(10-12)18-17(20)7-8-23-16-5-3-15(4-6-16)19(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)
InChIKeyUSNRDACGDQHQNA-UHFFFAOYSA-N
XLogP4.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.33
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

N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(2-methoxy-4-nitrophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 18586327
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23973490
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide (CID 926016) is N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide is Cc1cc(C)cc(NC(=O)CCSc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is USNRDACGDQHQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-9-13(2)11-14(10-12)18-17(20)7-8-23-16-5-3-15(4-6-16)19(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20).
What are the key properties of N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide?
N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 330.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 926016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).