N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide

C15H14N2O3S — CID 8795558

IUPACN-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-10-7-8-12(13(9-10)17(19)20)16-15(18)11-5-3-4-6-14(11)21-2/h3-9H,1-2H3,(H,16,18)
InChIKeyKCHAKNWOWWSGQC-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.88
Rot. Bonds4

About N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide

N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide (PubChem CID 8795558) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide
PubChem CID8795558
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-10-7-8-12(13(9-10)17(19)20)16-15(18)11-5-3-4-6-14(11)21-2/h3-9H,1-2H3,(H,16,18)
InChIKeyKCHAKNWOWWSGQC-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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Related Compounds

3-hydroxy-N-(4-methyl-2-nitrophenyl)naphthalene-2-carboxamide
CID 598391
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
3-fluoro-N-(4-methyl-2-nitrophenyl)pyridine-4-carboxamide
CID 105066539
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
5-bromo-2-chloro-N-(4-methyl-2-nitrophenyl)benzamide
CID 2886785
N-(2,4-dimethylphenyl)-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
CID 56824813
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
4-chloro-N-(4-methyl-2-nitrophenyl)pyridine-3-carboxamide
CID 81227319
N-(2-fluoro-4-methylphenyl)-2-hydroxy-3-nitrobenzamide
CID 103875064
4-cyano-2-fluoro-N-(4-methyl-2-nitrophenyl)benzamide
CID 17102128
3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
CID 79836155

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide (CID 8795558) is N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide?
The InChIKey is KCHAKNWOWWSGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-7-8-12(13(9-10)17(19)20)16-15(18)11-5-3-4-6-14(11)21-2/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide?
N-(4-methyl-2-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-(4-methyl-2-nitrophenyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 8795558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).