S-ethyl N-(1-adamantyl)carbamothioate

C13H21NOS — CID 2842873

IUPACS-ethyl N-(1-adamantyl)carbamothioate
SMILESCCSC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21NOS/c1-2-16-12(15)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyZCCUEASBEKBFMD-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.42
Rot. Bonds2

About S-ethyl N-(1-adamantyl)carbamothioate

S-ethyl N-(1-adamantyl)carbamothioate (PubChem CID 2842873) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is S-ethyl N-(1-adamantyl)carbamothioate.

Molecular Properties

Compound NameS-ethyl N-(1-adamantyl)carbamothioate
PubChem CID2842873
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameS-ethyl N-(1-adamantyl)carbamothioate
SMILESCCSC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21NOS/c1-2-16-12(15)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyZCCUEASBEKBFMD-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(1-adamantyl)carbamothioate?
The IUPAC name of S-ethyl N-(1-adamantyl)carbamothioate (CID 2842873) is S-ethyl N-(1-adamantyl)carbamothioate.
What is the SMILES notation for S-ethyl N-(1-adamantyl)carbamothioate?
The canonical SMILES for S-ethyl N-(1-adamantyl)carbamothioate is CCSC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of S-ethyl N-(1-adamantyl)carbamothioate?
The InChIKey is ZCCUEASBEKBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-16-12(15)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of S-ethyl N-(1-adamantyl)carbamothioate?
S-ethyl N-(1-adamantyl)carbamothioate has a molecular weight of 239.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(1-adamantyl)carbamothioate is sourced from PubChem (CID 2842873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).