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

C10H13N3OS — CID 135515674

IUPACmethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C10H13N3OS/c1-7-3-4-9(14)8(5-7)6-12-13-10(11)15-2/h3-6,14H,1-2H3,(H2,11,13)/b12-6+
InChIKeyAUYZAAGSGFULLW-WUXMJOGZSA-N
MW223.30 g/mol
LogP1.71
Rot. Bonds2

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

methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 135515674) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID135515674
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Namemethyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C10H13N3OS/c1-7-3-4-9(14)8(5-7)6-12-13-10(11)15-2/h3-6,14H,1-2H3,(H2,11,13)/b12-6+
InChIKeyAUYZAAGSGFULLW-WUXMJOGZSA-N
XLogP1.71
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.71
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-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (CID 135515674) is methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C/c1cc(C)ccc1O.
What is the InChIKey of methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is AUYZAAGSGFULLW-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-7-3-4-9(14)8(5-7)6-12-13-10(11)15-2/h3-6,14H,1-2H3,(H2,11,13)/b12-6+.
What are the key properties of methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 223.30 g/mol, XLogP of 1.71, 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-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135515674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).