2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide

C15H14N4O3S — CID 804807

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NN=Cc1ccncc1
InChIInChI=1S/C15H14N4O3S/c20-15(18-17-9-12-5-7-16-8-6-12)11-23-10-13-1-3-14(4-2-13)19(21)22/h1-9H,10-11H2,(H,18,20)
InChIKeyORJFZPXOPQLCGI-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.37
Rot. Bonds7

About 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide

2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide (PubChem CID 804807) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
PubChem CID804807
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NN=Cc1ccncc1
InChIInChI=1S/C15H14N4O3S/c20-15(18-17-9-12-5-7-16-8-6-12)11-23-10-13-1-3-14(4-2-13)19(21)22/h1-9H,10-11H2,(H,18,20)
InChIKeyORJFZPXOPQLCGI-UHFFFAOYSA-N
XLogP2.37
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 1043431
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110517
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834
2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3948367
N-[(E)-(4-nitrophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73054179
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029805
N-[(Z)-[4-bromo-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92663353
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
N-[(Z)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 137077993

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide (CID 804807) is 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=Cc1ccncc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide?
The InChIKey is ORJFZPXOPQLCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-15(18-17-9-12-5-7-16-8-6-12)11-23-10-13-1-3-14(4-2-13)19(21)22/h1-9H,10-11H2,(H,18,20).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide?
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide has a molecular weight of 330.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide is sourced from PubChem (CID 804807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).