N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

C13H10Cl2N4OS — CID 6896503

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H10Cl2N4OS/c14-10-3-1-4-11(15)9(10)7-18-19-12(20)8-21-13-16-5-2-6-17-13/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyATYIFWABTRPZRK-CNHKJKLMSA-N
MW341.22 g/mol
LogP3.03
Rot. Bonds5

About N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 6896503) has the molecular formula C13H10Cl2N4OS and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID6896503
Molecular FormulaC13H10Cl2N4OS
Molecular Weight341.22 g/mol
Exact Mass340.00
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H10Cl2N4OS/c14-10-3-1-4-11(15)9(10)7-18-19-12(20)8-21-13-16-5-2-6-17-13/h1-7H,8H2,(H,19,20)/b18-7+
InChIKeyATYIFWABTRPZRK-CNHKJKLMSA-N
XLogP3.03
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.03
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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1417656
N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 6880658
N-[(2,6-dichlorophenyl)methylideneamino]-2-(2-phenylethylsulfanyl)acetamide
CID 3590246
methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886361
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
CID 6885971
N-[(2,6-dichlorophenyl)methylideneamino]nonanamide
CID 3711942
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
2-(4-bromophenoxy)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1245916
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(4-ethoxyphenoxy)acetamide
CID 19189673
tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1250167

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (CID 6896503) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is ATYIFWABTRPZRK-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H10Cl2N4OS/c14-10-3-1-4-11(15)9(10)7-18-19-12(20)8-21-13-16-5-2-6-17-13/h1-7H,8H2,(H,19,20)/b18-7+.
What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 341.22 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 6896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).