N-(3-methylsulfanylphenyl)-4-nitrobenzamide

C14H12N2O3S — CID 873432

IUPACN-(3-methylsulfanylphenyl)-4-nitrobenzamide
SMILESCSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12N2O3S/c1-20-13-4-2-3-11(9-13)15-14(17)10-5-7-12(8-6-10)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeySDTCNLPDXMHECT-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.57
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-4-nitrobenzamide

N-(3-methylsulfanylphenyl)-4-nitrobenzamide (PubChem CID 873432) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-nitrobenzamide
PubChem CID873432
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-(3-methylsulfanylphenyl)-4-nitrobenzamide
SMILESCSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12N2O3S/c1-20-13-4-2-3-11(9-13)15-14(17)10-5-7-12(8-6-10)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeySDTCNLPDXMHECT-UHFFFAOYSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-nitrobenzamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-nitrobenzamide (CID 873432) is N-(3-methylsulfanylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-nitrobenzamide is CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-nitrobenzamide?
The InChIKey is SDTCNLPDXMHECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-20-13-4-2-3-11(9-13)15-14(17)10-5-7-12(8-6-10)16(18)19/h2-9H,1H3,(H,15,17).
What are the key properties of N-(3-methylsulfanylphenyl)-4-nitrobenzamide?
N-(3-methylsulfanylphenyl)-4-nitrobenzamide has a molecular weight of 288.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 873432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).