N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C19H22N2O3S2 — CID 2281832

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-15-2-4-16(5-3-15)12-25-11-10-20-19(22)14-26-13-17-6-8-18(9-7-17)21(23)24/h2-9H,10-14H2,1H3,(H,20,22)
InChIKeyWTNQYEWFIUPMJT-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.19
Rot. Bonds10

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2281832) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2281832
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-15-2-4-16(5-3-15)12-25-11-10-20-19(22)14-26-13-17-6-8-18(9-7-17)21(23)24/h2-9H,10-14H2,1H3,(H,20,22)
InChIKeyWTNQYEWFIUPMJT-UHFFFAOYSA-N
XLogP4.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2281832) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is Cc1ccc(CSCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is WTNQYEWFIUPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-15-2-4-16(5-3-15)12-25-11-10-20-19(22)14-26-13-17-6-8-18(9-7-17)21(23)24/h2-9H,10-14H2,1H3,(H,20,22).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2281832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).