[2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate

C11H9Cl2N3OS — CID 659589

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3OS/c1-15-11(16-6-14)18-5-10(17)8-3-2-7(12)4-9(8)13/h2-4H,5H2,1H3,(H,15,16)
InChIKeyZORWMIDSLLVOOR-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.97
Rot. Bonds3

About [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate

[2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate (PubChem CID 659589) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
PubChem CID659589
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3OS/c1-15-11(16-6-14)18-5-10(17)8-3-2-7(12)4-9(8)13/h2-4H,5H2,1H3,(H,15,16)
InChIKeyZORWMIDSLLVOOR-UHFFFAOYSA-N
XLogP2.97
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate (CID 659589) is [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate is C/N=C(\NC#N)SCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
The InChIKey is ZORWMIDSLLVOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c1-15-11(16-6-14)18-5-10(17)8-3-2-7(12)4-9(8)13/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate has a molecular weight of 302.19 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate is sourced from PubChem (CID 659589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).