N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide

C15H13N3O3S — CID 6865590

IUPACN-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
SMILESCSc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13N3O3S/c1-22-14-7-5-11(6-8-14)10-16-17-15(19)12-3-2-4-13(9-12)18(20)21/h2-10H,1H3,(H,17,19)/b16-10+
InChIKeyYONPKDUJLBXBAJ-MHWRWJLKSA-N
MW315.35 g/mol
LogP3.08
Rot. Bonds5

About N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 6865590) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID6865590
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
SMILESCSc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13N3O3S/c1-22-14-7-5-11(6-8-14)10-16-17-15(19)12-3-2-4-13(9-12)18(20)21/h2-10H,1H3,(H,17,19)/b16-10+
InChIKeyYONPKDUJLBXBAJ-MHWRWJLKSA-N
XLogP3.08
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.08
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

3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-nitrobenzamide
CID 7635577
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide (CID 6865590) is N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide is CSc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is YONPKDUJLBXBAJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-22-14-7-5-11(6-8-14)10-16-17-15(19)12-3-2-4-13(9-12)18(20)21/h2-10H,1H3,(H,17,19)/b16-10+.
What are the key properties of N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 315.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6865590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).