N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide

C14H23NS — CID 101139291

IUPACN-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide
SMILESCC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NS/c1-9(15-10(2)16)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3,(H,15,16)/t9-,11?,12?,13?,14?/m0/s1
InChIKeyROOYJSGJXNEYBY-KPOGDXOBSA-N
MW237.41 g/mol
LogP3.53
Rot. Bonds2

About N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide

N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide (PubChem CID 101139291) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide
PubChem CID101139291
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide
SMILESCC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NS/c1-9(15-10(2)16)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3,(H,15,16)/t9-,11?,12?,13?,14?/m0/s1
InChIKeyROOYJSGJXNEYBY-KPOGDXOBSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.53
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-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide (CID 101139291) is N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide is CC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide?
The InChIKey is ROOYJSGJXNEYBY-KPOGDXOBSA-N. The full InChI is InChI=1S/C14H23NS/c1-9(15-10(2)16)14-6-11-3-12(7-14)5-13(4-11)8-14/h9,11-13H,3-8H2,1-2H3,(H,15,16)/t9-,11?,12?,13?,14?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide?
N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide has a molecular weight of 237.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide is sourced from PubChem (CID 101139291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).