2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide

C13H18N2O3S — CID 39753459

IUPAC2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSC(C)(C)C
InChIInChI=1S/C13H18N2O3S/c1-9-5-6-10(15(17)18)7-11(9)14-12(16)8-19-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16)
InChIKeyHKNSUPRJVUQAET-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.37
Rot. Bonds4

About 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide

2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 39753459) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID39753459
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSC(C)(C)C
InChIInChI=1S/C13H18N2O3S/c1-9-5-6-10(15(17)18)7-11(9)14-12(16)8-19-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16)
InChIKeyHKNSUPRJVUQAET-UHFFFAOYSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.37
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,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
2-(2,5-dichlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7870436
2-(2-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 126187085
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
2-(2,4-difluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 9046262
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753437
2-(2-methylindol-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4153492
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide (CID 39753459) is 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is HKNSUPRJVUQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-5-6-10(15(17)18)7-11(9)14-12(16)8-19-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16).
What are the key properties of 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 282.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 39753459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).