methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate

C9H9Cl2N3S — CID 172916516

IUPACmethyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
SMILESCSC(N)=N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2N3S/c1-15-9(12)14-13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,14)/b13-5+
InChIKeyJFACCSGVXISTHC-WLRTZDKTSA-N
MW262.17 g/mol
LogP3.01
Rot. Bonds2

About methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate

methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 172916516) has the molecular formula C9H9Cl2N3S and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
PubChem CID172916516
Molecular FormulaC9H9Cl2N3S
Molecular Weight262.17 g/mol
Exact Mass260.99
IUPAC Namemethyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
SMILESCSC(N)=N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2N3S/c1-15-9(12)14-13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,14)/b13-5+
InChIKeyJFACCSGVXISTHC-WLRTZDKTSA-N
XLogP3.01
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate (CID 172916516) is methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate is CSC(N)=N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is JFACCSGVXISTHC-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H9Cl2N3S/c1-15-9(12)14-13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,14)/b13-5+.
What are the key properties of methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate?
methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 262.17 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 172916516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).