N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide

C18H18N2O3S — CID 5396407

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3S/c1-13-4-2-3-5-15(13)10-24-11-18(21)20-19-9-14-6-7-16-17(8-14)23-12-22-16/h2-9H,10-12H2,1H3,(H,20,21)/b19-9-
InChIKeyHBJUAVVNOCMODI-OCKHKDLRSA-N
MW342.42 g/mol
LogP3.11
Rot. Bonds6

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide (PubChem CID 5396407) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
PubChem CID5396407
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3S/c1-13-4-2-3-5-15(13)10-24-11-18(21)20-19-9-14-6-7-16-17(8-14)23-12-22-16/h2-9H,10-12H2,1H3,(H,20,21)/b19-9-
InChIKeyHBJUAVVNOCMODI-OCKHKDLRSA-N
XLogP3.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-benzylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5393530
N-[(4-fluorophenyl)methylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 758345
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-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6091619
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-methylanilino)propanamide
CID 5056114
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6288693
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-ethylphenoxy)acetamide
CID 19182935

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide (CID 5396407) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide is Cc1ccccc1CSCC(=O)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is HBJUAVVNOCMODI-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-4-2-3-5-15(13)10-24-11-18(21)20-19-9-14-6-7-16-17(8-14)23-12-22-16/h2-9H,10-12H2,1H3,(H,20,21)/b19-9-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 5396407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).