3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

C22H19N3O3S — CID 4058928

IUPAC3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCc1ccc(Sc2ccc(C=NNC(=O)c3cccc(C)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O3S/c1-15-6-9-19(10-7-15)29-21-11-8-17(13-20(21)25(27)28)14-23-24-22(26)18-5-3-4-16(2)12-18/h3-14H,1-2H3,(H,24,26)
InChIKeyARMTZEVUZLJEGZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.13
Rot. Bonds6

About 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (PubChem CID 4058928) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
PubChem CID4058928
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCc1ccc(Sc2ccc(C=NNC(=O)c3cccc(C)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O3S/c1-15-6-9-19(10-7-15)29-21-11-8-17(13-20(21)25(27)28)14-23-24-22(26)18-5-3-4-16(2)12-18/h3-14H,1-2H3,(H,24,26)
InChIKeyARMTZEVUZLJEGZ-UHFFFAOYSA-N
XLogP5.13
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
CID 126221857
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
3-chloro-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9174858
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (CID 4058928) is 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is Cc1ccc(Sc2ccc(C=NNC(=O)c3cccc(C)c3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The InChIKey is ARMTZEVUZLJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-6-9-19(10-7-15)29-21-11-8-17(13-20(21)25(27)28)14-23-24-22(26)18-5-3-4-16(2)12-18/h3-14H,1-2H3,(H,24,26).
What are the key properties of 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide has a molecular weight of 405.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 4058928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).