S-ethyl N,N-dibutylcarbamothioate

C11H23NOS — CID 6451400

IUPACS-ethyl N,N-dibutylcarbamothioate
SMILESCCCCN(CCCC)C(=O)SCC
InChIInChI=1S/C11H23NOS/c1-4-7-9-12(10-8-5-2)11(13)14-6-3/h4-10H2,1-3H3
InChIKeyBILVQGMFLHICLL-UHFFFAOYSA-N
MW217.38 g/mol
LogP3.76
Rot. Bonds7

About S-ethyl N,N-dibutylcarbamothioate

S-ethyl N,N-dibutylcarbamothioate (PubChem CID 6451400) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is S-ethyl N,N-dibutylcarbamothioate.

Molecular Properties

Compound NameS-ethyl N,N-dibutylcarbamothioate
PubChem CID6451400
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameS-ethyl N,N-dibutylcarbamothioate
SMILESCCCCN(CCCC)C(=O)SCC
InChIInChI=1S/C11H23NOS/c1-4-7-9-12(10-8-5-2)11(13)14-6-3/h4-10H2,1-3H3
InChIKeyBILVQGMFLHICLL-UHFFFAOYSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
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,N-dibutylcarbamothioate?
The IUPAC name of S-ethyl N,N-dibutylcarbamothioate (CID 6451400) is S-ethyl N,N-dibutylcarbamothioate.
What is the SMILES notation for S-ethyl N,N-dibutylcarbamothioate?
The canonical SMILES for S-ethyl N,N-dibutylcarbamothioate is CCCCN(CCCC)C(=O)SCC.
What is the InChIKey of S-ethyl N,N-dibutylcarbamothioate?
The InChIKey is BILVQGMFLHICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-7-9-12(10-8-5-2)11(13)14-6-3/h4-10H2,1-3H3.
What are the key properties of S-ethyl N,N-dibutylcarbamothioate?
S-ethyl N,N-dibutylcarbamothioate has a molecular weight of 217.38 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N,N-dibutylcarbamothioate is sourced from PubChem (CID 6451400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).