methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate

C9H10ClN3S — CID 6480327

IUPACmethyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1cccc(Cl)c1
InChIInChI=1S/C9H10ClN3S/c1-14-9(11)13-12-6-7-3-2-4-8(10)5-7/h2-6H,1H3,(H2,11,13)/b12-6-
InChIKeySXEPXOWQXUMTLM-SDQBBNPISA-N
MW227.72 g/mol
LogP2.35
Rot. Bonds2

About methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate

methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 6480327) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
PubChem CID6480327
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Namemethyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1cccc(Cl)c1
InChIInChI=1S/C9H10ClN3S/c1-14-9(11)13-12-6-7-3-2-4-8(10)5-7/h2-6H,1H3,(H2,11,13)/b12-6-
InChIKeySXEPXOWQXUMTLM-SDQBBNPISA-N
XLogP2.35
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.35
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'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate (CID 6480327) is methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C\c1cccc(Cl)c1.
What is the InChIKey of methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is SXEPXOWQXUMTLM-SDQBBNPISA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-14-9(11)13-12-6-7-3-2-4-8(10)5-7/h2-6H,1H3,(H2,11,13)/b12-6-.
What are the key properties of methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate?
methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 227.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 6480327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).