N-(1-adamantyl)octanethioamide

C18H31NS — CID 141334370

IUPACN-(1-adamantyl)octanethioamide
SMILESCCCCCCCC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NS/c1-2-3-4-5-6-7-17(20)19-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyAWIRGXICJWEEFN-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.23
Rot. Bonds7

About N-(1-adamantyl)octanethioamide

N-(1-adamantyl)octanethioamide (PubChem CID 141334370) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is N-(1-adamantyl)octanethioamide.

Molecular Properties

Compound NameN-(1-adamantyl)octanethioamide
PubChem CID141334370
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC NameN-(1-adamantyl)octanethioamide
SMILESCCCCCCCC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NS/c1-2-3-4-5-6-7-17(20)19-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyAWIRGXICJWEEFN-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(1-adamantyl)octanethioamide?
The IUPAC name of N-(1-adamantyl)octanethioamide (CID 141334370) is N-(1-adamantyl)octanethioamide.
What is the SMILES notation for N-(1-adamantyl)octanethioamide?
The canonical SMILES for N-(1-adamantyl)octanethioamide is CCCCCCCC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)octanethioamide?
The InChIKey is AWIRGXICJWEEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-2-3-4-5-6-7-17(20)19-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,2-13H2,1H3,(H,19,20).
What are the key properties of N-(1-adamantyl)octanethioamide?
N-(1-adamantyl)octanethioamide has a molecular weight of 293.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)octanethioamide is sourced from PubChem (CID 141334370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).