methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate

C9H11N3OS — CID 135804448

IUPACmethyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N\N=C\c1ccccc1O
InChIInChI=1S/C9H11N3OS/c1-14-9(10)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12)/b11-6+
InChIKeyCVGJFVJNYLPFSR-IZZDOVSWSA-N
MW209.27 g/mol
LogP1.40
Rot. Bonds2

About methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate

methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 135804448) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID135804448
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Namemethyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N\N=C\c1ccccc1O
InChIInChI=1S/C9H11N3OS/c1-14-9(10)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12)/b11-6+
InChIKeyCVGJFVJNYLPFSR-IZZDOVSWSA-N
XLogP1.40
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 135804448) is methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate is CS/C(N)=N\N=C\c1ccccc1O.
What is the InChIKey of methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is CVGJFVJNYLPFSR-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-14-9(10)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12)/b11-6+.
What are the key properties of methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 209.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135804448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).