methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate

C13H15Cl2N3O3S2 — CID 177462973

IUPACmethyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCS/C(C)=N/OC(=O)NCSN(C)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2N3O3S2/c1-8(22-3)17-21-13(20)16-7-23-18(2)12(19)11-9(14)5-4-6-10(11)15/h4-6H,7H2,1-3H3,(H,16,20)/b17-8+
InChIKeyXJNHJLANPKOUAY-CAOOACKPSA-N
MW396.32 g/mol
LogP4.09
Rot. Bonds5

About methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate

methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate (PubChem CID 177462973) has the molecular formula C13H15Cl2N3O3S2 and a molecular weight of 396.32 g/mol. Its IUPAC name is methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
PubChem CID177462973
Molecular FormulaC13H15Cl2N3O3S2
Molecular Weight396.32 g/mol
Exact Mass394.99
IUPAC Namemethyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCS/C(C)=N/OC(=O)NCSN(C)C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2N3O3S2/c1-8(22-3)17-21-13(20)16-7-23-18(2)12(19)11-9(14)5-4-6-10(11)15/h4-6H,7H2,1-3H3,(H,16,20)/b17-8+
InChIKeyXJNHJLANPKOUAY-CAOOACKPSA-N
XLogP4.09
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate (CID 177462973) is methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate is CS/C(C)=N/OC(=O)NCSN(C)C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The InChIKey is XJNHJLANPKOUAY-CAOOACKPSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3S2/c1-8(22-3)17-21-13(20)16-7-23-18(2)12(19)11-9(14)5-4-6-10(11)15/h4-6H,7H2,1-3H3,(H,16,20)/b17-8+.
What are the key properties of methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate has a molecular weight of 396.32 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 177462973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).