N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide

C14H12N2O3S — CID 107021737

IUPACN-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3S/c1-9-5-6-11(8-13(9)16(18)19)15-14(17)10-3-2-4-12(20)7-10/h2-8,20H,1H3,(H,15,17)
InChIKeyYYYWDKJUYXDZCH-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.44
Rot. Bonds3

About N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide

N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide (PubChem CID 107021737) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
PubChem CID107021737
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(S)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3S/c1-9-5-6-11(8-13(9)16(18)19)15-14(17)10-3-2-4-12(20)7-10/h2-8,20H,1H3,(H,15,17)
InChIKeyYYYWDKJUYXDZCH-UHFFFAOYSA-N
XLogP3.44
TPSA72.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 166392213
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560572
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide (CID 107021737) is N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide is Cc1ccc(NC(=O)c2cccc(S)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide?
The InChIKey is YYYWDKJUYXDZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-5-6-11(8-13(9)16(18)19)15-14(17)10-3-2-4-12(20)7-10/h2-8,20H,1H3,(H,15,17).
What are the key properties of N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide?
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide has a molecular weight of 288.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide is sourced from PubChem (CID 107021737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).