O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane

C28H37NO2S — CID 158858291

IUPACO-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane
SMILESCC(C)(OC12CC3CC(CC(C3)C1)C2)c1ccccc1.CCOC(=S)Nc1ccccc1
InChIInChI=1S/C19H26O.C9H11NOS/c1-18(2,17-6-4-3-5-7-17)20-19-11-14-8-15(12-19)10-16(9-14)13-19;1-2-11-9(12)10-8-6-4-3-5-7-8/h3-7,14-16H,8-13H2,1-2H3;3-7H,2H2,1H3,(H,10,12)
InChIKeyJAILXLFQXRJBKJ-UHFFFAOYSA-N
MW451.68 g/mol
LogP7.33
Rot. Bonds5

About O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane

O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane (PubChem CID 158858291) has the molecular formula C28H37NO2S and a molecular weight of 451.68 g/mol. Its IUPAC name is O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane.

Molecular Properties

Compound NameO-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane
PubChem CID158858291
Molecular FormulaC28H37NO2S
Molecular Weight451.68 g/mol
Exact Mass451.25
IUPAC NameO-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane
SMILESCC(C)(OC12CC3CC(CC(C3)C1)C2)c1ccccc1.CCOC(=S)Nc1ccccc1
InChIInChI=1S/C19H26O.C9H11NOS/c1-18(2,17-6-4-3-5-7-17)20-19-11-14-8-15(12-19)10-16(9-14)13-19;1-2-11-9(12)10-8-6-4-3-5-7-8/h3-7,14-16H,8-13H2,1-2H3;3-7H,2H2,1H3,(H,10,12)
InChIKeyJAILXLFQXRJBKJ-UHFFFAOYSA-N
XLogP7.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane?
The IUPAC name of O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane (CID 158858291) is O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane.
What is the SMILES notation for O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane?
The canonical SMILES for O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane is CC(C)(OC12CC3CC(CC(C3)C1)C2)c1ccccc1.CCOC(=S)Nc1ccccc1.
What is the InChIKey of O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane?
The InChIKey is JAILXLFQXRJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O.C9H11NOS/c1-18(2,17-6-4-3-5-7-17)20-19-11-14-8-15(12-19)10-16(9-14)13-19;1-2-11-9(12)10-8-6-4-3-5-7-8/h3-7,14-16H,8-13H2,1-2H3;3-7H,2H2,1H3,(H,10,12).
What are the key properties of O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane?
O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane has a molecular weight of 451.68 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-phenylcarbamothioate;1-(2-phenylpropan-2-yloxy)adamantane is sourced from PubChem (CID 158858291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).