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

C12H17N3OS — CID 135512342

IUPACpropyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCCCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C12H17N3OS/c1-3-6-17-12(13)15-14-8-10-7-9(2)4-5-11(10)16/h4-5,7-8,16H,3,6H2,1-2H3,(H2,13,15)/b14-8+
InChIKeyZYSQXIWWMCFWQT-RIYZIHGNSA-N
MW251.36 g/mol
LogP2.49
Rot. Bonds4

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

propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 135512342) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namepropyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID135512342
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Namepropyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCCCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C12H17N3OS/c1-3-6-17-12(13)15-14-8-10-7-9(2)4-5-11(10)16/h4-5,7-8,16H,3,6H2,1-2H3,(H2,13,15)/b14-8+
InChIKeyZYSQXIWWMCFWQT-RIYZIHGNSA-N
XLogP2.49
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.49
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 propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (CID 135512342) is propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is CCCS/C(N)=N/N=C/c1cc(C)ccc1O.
What is the InChIKey of propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is ZYSQXIWWMCFWQT-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-6-17-12(13)15-14-8-10-7-9(2)4-5-11(10)16/h4-5,7-8,16H,3,6H2,1-2H3,(H2,13,15)/b14-8+.
What are the key properties of propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 251.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135512342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).