2-(1-adamantyl)-N-cyclopropylethanethioamide

C15H23NS — CID 17174841

IUPAC2-(1-adamantyl)-N-cyclopropylethanethioamide
SMILESS=C(CC12CC3CC(CC(C3)C1)C2)NC1CC1
InChIInChI=1S/C15H23NS/c17-14(16-13-1-2-13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-13H,1-9H2,(H,16,17)
InChIKeyQJQHDKOEDSSZLV-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.67
Rot. Bonds3

About 2-(1-adamantyl)-N-cyclopropylethanethioamide

2-(1-adamantyl)-N-cyclopropylethanethioamide (PubChem CID 17174841) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-cyclopropylethanethioamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-cyclopropylethanethioamide
PubChem CID17174841
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2-(1-adamantyl)-N-cyclopropylethanethioamide
SMILESS=C(CC12CC3CC(CC(C3)C1)C2)NC1CC1
InChIInChI=1S/C15H23NS/c17-14(16-13-1-2-13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-13H,1-9H2,(H,16,17)
InChIKeyQJQHDKOEDSSZLV-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(1-adamantyl)-N-cyclopropylethanethioamide?
The IUPAC name of 2-(1-adamantyl)-N-cyclopropylethanethioamide (CID 17174841) is 2-(1-adamantyl)-N-cyclopropylethanethioamide.
What is the SMILES notation for 2-(1-adamantyl)-N-cyclopropylethanethioamide?
The canonical SMILES for 2-(1-adamantyl)-N-cyclopropylethanethioamide is S=C(CC12CC3CC(CC(C3)C1)C2)NC1CC1.
What is the InChIKey of 2-(1-adamantyl)-N-cyclopropylethanethioamide?
The InChIKey is QJQHDKOEDSSZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c17-14(16-13-1-2-13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-13H,1-9H2,(H,16,17).
What are the key properties of 2-(1-adamantyl)-N-cyclopropylethanethioamide?
2-(1-adamantyl)-N-cyclopropylethanethioamide has a molecular weight of 249.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-cyclopropylethanethioamide is sourced from PubChem (CID 17174841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).