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

C13H19N3OS — CID 135512349

IUPACbutyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCCCCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C13H19N3OS/c1-3-4-7-18-13(14)16-15-9-11-8-10(2)5-6-12(11)17/h5-6,8-9,17H,3-4,7H2,1-2H3,(H2,14,16)/b15-9+
InChIKeyMVANAYQATUMVLS-OQLLNIDSSA-N
MW265.38 g/mol
LogP2.88
Rot. Bonds5

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

butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 135512349) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebutyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID135512349
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Namebutyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate
SMILESCCCCS/C(N)=N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C13H19N3OS/c1-3-4-7-18-13(14)16-15-9-11-8-10(2)5-6-12(11)17/h5-6,8-9,17H,3-4,7H2,1-2H3,(H2,14,16)/b15-9+
InChIKeyMVANAYQATUMVLS-OQLLNIDSSA-N
XLogP2.88
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate (CID 135512349) is butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is CCCCS/C(N)=N/N=C/c1cc(C)ccc1O.
What is the InChIKey of butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is MVANAYQATUMVLS-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-4-7-18-13(14)16-15-9-11-8-10(2)5-6-12(11)17/h5-6,8-9,17H,3-4,7H2,1-2H3,(H2,14,16)/b15-9+.
What are the key properties of butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate?
butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 265.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N'-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135512349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).