N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide

C15H14N2O3S — CID 2228893

IUPACN-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H14N2O3S/c1-10-7-8-11(17(19)20)9-13(10)16-15(18)12-5-3-4-6-14(12)21-2/h3-9H,1-2H3,(H,16,18)
InChIKeyVUYMPWOMZJMZTG-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.88
Rot. Bonds4

About N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide

N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide (PubChem CID 2228893) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide
PubChem CID2228893
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H14N2O3S/c1-10-7-8-11(17(19)20)9-13(10)16-15(18)12-5-3-4-6-14(12)21-2/h3-9H,1-2H3,(H,16,18)
InChIKeyVUYMPWOMZJMZTG-UHFFFAOYSA-N
XLogP3.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.88
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-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide (CID 2228893) is N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide?
The InChIKey is VUYMPWOMZJMZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-7-8-11(17(19)20)9-13(10)16-15(18)12-5-3-4-6-14(12)21-2/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide?
N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide has a molecular weight of 302.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 2228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).