ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate

C11H15N3OS — CID 135512350

IUPACethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C11H15N3OS/c1-3-16-11(12)14-13-7-9-6-8(2)4-5-10(9)15/h4-7,15H,3H2,1-2H3,(H2,12,14)/b13-7+
InChIKeyHNCKBYKZWDVOKJ-NTUHNPAUSA-N
MW237.33 g/mol
LogP2.10
Rot. Bonds3

About ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate

ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 135512350) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID135512350
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Nameethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C11H15N3OS/c1-3-16-11(12)14-13-7-9-6-8(2)4-5-10(9)15/h4-7,15H,3H2,1-2H3,(H2,12,14)/b13-7+
InChIKeyHNCKBYKZWDVOKJ-NTUHNPAUSA-N
XLogP2.10
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.10
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 ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (CID 135512350) is ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is CCS/C(N)=N/N=C/c1cc(C)ccc1O.
What is the InChIKey of ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is HNCKBYKZWDVOKJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-3-16-11(12)14-13-7-9-6-8(2)4-5-10(9)15/h4-7,15H,3H2,1-2H3,(H2,12,14)/b13-7+.
What are the key properties of ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 237.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135512350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).