4-(4-methyl-2-nitrophenyl)sulfanylbenzamide

C14H12N2O3S — CID 67249721

IUPAC4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
SMILESCc1ccc(Sc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3S/c1-9-2-7-13(12(8-9)16(18)19)20-11-5-3-10(4-6-11)14(15)17/h2-8H,1H3,(H2,15,17)
InChIKeyCIEPKVYKRNPPPC-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.15
Rot. Bonds4

About 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide

4-(4-methyl-2-nitrophenyl)sulfanylbenzamide (PubChem CID 67249721) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound Name4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
PubChem CID67249721
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
SMILESCc1ccc(Sc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3S/c1-9-2-7-13(12(8-9)16(18)19)20-11-5-3-10(4-6-11)14(15)17/h2-8H,1H3,(H2,15,17)
InChIKeyCIEPKVYKRNPPPC-UHFFFAOYSA-N
XLogP3.15
TPSA86.23 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 ≤ 53.15
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

4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
The IUPAC name of 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide (CID 67249721) is 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide is Cc1ccc(Sc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
The InChIKey is CIEPKVYKRNPPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-2-7-13(12(8-9)16(18)19)20-11-5-3-10(4-6-11)14(15)17/h2-8H,1H3,(H2,15,17).
What are the key properties of 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide?
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide has a molecular weight of 288.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 67249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).