N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide

C14H20N2OS — CID 172958915

IUPACN-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide
SMILESCC(=S)N/N=C(\C)c1cc(C(C)C)c(C)cc1O
InChIInChI=1S/C14H20N2OS/c1-8(2)12-7-13(14(17)6-9(12)3)10(4)15-16-11(5)18/h6-8,17H,1-5H3,(H,16,18)/b15-10+
InChIKeyVTRZVNCHJCPHMW-XNTDXEJSSA-N
MW264.39 g/mol
LogP3.48
Rot. Bonds3

About N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide

N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide (PubChem CID 172958915) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide
PubChem CID172958915
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide
SMILESCC(=S)N/N=C(\C)c1cc(C(C)C)c(C)cc1O
InChIInChI=1S/C14H20N2OS/c1-8(2)12-7-13(14(17)6-9(12)3)10(4)15-16-11(5)18/h6-8,17H,1-5H3,(H,16,18)/b15-10+
InChIKeyVTRZVNCHJCPHMW-XNTDXEJSSA-N
XLogP3.48
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide?
The IUPAC name of N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide (CID 172958915) is N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide?
The canonical SMILES for N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide is CC(=S)N/N=C(\C)c1cc(C(C)C)c(C)cc1O.
What is the InChIKey of N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide?
The InChIKey is VTRZVNCHJCPHMW-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-8(2)12-7-13(14(17)6-9(12)3)10(4)15-16-11(5)18/h6-8,17H,1-5H3,(H,16,18)/b15-10+.
What are the key properties of N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide?
N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide has a molecular weight of 264.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide is sourced from PubChem (CID 172958915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).