N-(1-adamantyl)ethanethioamide

C12H19NS — CID 12810577

IUPACN-(1-adamantyl)ethanethioamide
SMILESCC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19NS/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)
InChIKeyOXSHPSYRQLLFGZ-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.89
Rot. Bonds1

About N-(1-adamantyl)ethanethioamide

N-(1-adamantyl)ethanethioamide (PubChem CID 12810577) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-(1-adamantyl)ethanethioamide.

Molecular Properties

Compound NameN-(1-adamantyl)ethanethioamide
PubChem CID12810577
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-(1-adamantyl)ethanethioamide
SMILESCC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19NS/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)
InChIKeyOXSHPSYRQLLFGZ-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.89
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 N-(1-adamantyl)ethanethioamide?
The IUPAC name of N-(1-adamantyl)ethanethioamide (CID 12810577) is N-(1-adamantyl)ethanethioamide.
What is the SMILES notation for N-(1-adamantyl)ethanethioamide?
The canonical SMILES for N-(1-adamantyl)ethanethioamide is CC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)ethanethioamide?
The InChIKey is OXSHPSYRQLLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14).
What are the key properties of N-(1-adamantyl)ethanethioamide?
N-(1-adamantyl)ethanethioamide has a molecular weight of 209.36 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)ethanethioamide is sourced from PubChem (CID 12810577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).