2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide

C16H26N2O2S — CID 2920940

IUPAC2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide
SMILESCOCCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2O2S/c1-20-3-2-17-15(21)18-14(19)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3,(H2,17,18,19,21)
InChIKeyJKFRMSCVOFIKOX-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.23
Rot. Bonds5

About 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide

2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide (PubChem CID 2920940) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide
PubChem CID2920940
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide
SMILESCOCCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2O2S/c1-20-3-2-17-15(21)18-14(19)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3,(H2,17,18,19,21)
InChIKeyJKFRMSCVOFIKOX-UHFFFAOYSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide (CID 2920940) is 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide is COCCNC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide?
The InChIKey is JKFRMSCVOFIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-20-3-2-17-15(21)18-14(19)10-16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,2-10H2,1H3,(H2,17,18,19,21).
What are the key properties of 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide?
2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide has a molecular weight of 310.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2-methoxyethylcarbamothioyl)acetamide is sourced from PubChem (CID 2920940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).