N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C17H17N3O3S2 — CID 3990726

IUPACN-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCSc1ccc(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-24-16-8-4-13(5-9-16)10-18-19-17(21)12-25-11-14-2-6-15(7-3-14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyZJRLRKKCSTUTBQ-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.70
Rot. Bonds8

About N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 3990726) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID3990726
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCSc1ccc(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-24-16-8-4-13(5-9-16)10-18-19-17(21)12-25-11-14-2-6-15(7-3-14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyZJRLRKKCSTUTBQ-UHFFFAOYSA-N
XLogP3.70
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.70
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

2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110517
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
[2-methoxy-4-[[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenyl] methyl carbonate
CID 3819834
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3948367
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029805
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
N-[(Z)-[4-bromo-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92663353
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 3990726) is N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CSc1ccc(C=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is ZJRLRKKCSTUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-24-16-8-4-13(5-9-16)10-18-19-17(21)12-25-11-14-2-6-15(7-3-14)20(22)23/h2-10H,11-12H2,1H3,(H,19,21).
What are the key properties of N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 375.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3990726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).