2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one

C13H13Cl2N3OS — CID 135419074

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
SMILESCN(C)C=C1N=C(SCc2c(Cl)cccc2Cl)NC1=O
InChIInChI=1S/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyDWMZOXWRIXFOIX-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.12
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one (PubChem CID 135419074) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
PubChem CID135419074
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one
SMILESCN(C)C=C1N=C(SCc2c(Cl)cccc2Cl)NC1=O
InChIInChI=1S/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyDWMZOXWRIXFOIX-UHFFFAOYSA-N
XLogP3.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one (CID 135419074) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one is CN(C)C=C1N=C(SCc2c(Cl)cccc2Cl)NC1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
The InChIKey is DWMZOXWRIXFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c1-18(2)6-11-12(19)17-13(16-11)20-7-8-9(14)4-3-5-10(8)15/h3-6H,7H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one has a molecular weight of 330.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-(dimethylaminomethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135419074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).