N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C15H22N2O3S2 — CID 2288011

IUPACN-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)SCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O3S2/c1-15(2,3)22-9-8-16-14(18)11-21-10-12-4-6-13(7-5-12)17(19)20/h4-7H,8-11H2,1-3H3,(H,16,18)
InChIKeyMLHLJZIVOOXIRZ-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.48
Rot. Bonds8

About N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2288011) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2288011
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)SCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O3S2/c1-15(2,3)22-9-8-16-14(18)11-21-10-12-4-6-13(7-5-12)17(19)20/h4-7H,8-11H2,1-3H3,(H,16,18)
InChIKeyMLHLJZIVOOXIRZ-UHFFFAOYSA-N
XLogP3.48
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 126143761
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2897719
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 99970925
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3874040
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 30387665
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92683503
N-(2-hydroxy-4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 9349754
N-[(4-imidazol-1-ylphenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92672064

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2288011) is N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CC(C)(C)SCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is MLHLJZIVOOXIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-15(2,3)22-9-8-16-14(18)11-21-10-12-4-6-13(7-5-12)17(19)20/h4-7H,8-11H2,1-3H3,(H,16,18).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 342.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2288011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).