S-benzyl N,N-diethylcarbamothioate

C12H17NOS — CID 12595890

IUPACS-benzyl N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCc1ccccc1
InChIInChI=1S/C12H17NOS/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyBKXRWLMGHBHCFY-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.38
Rot. Bonds4

About S-benzyl N,N-diethylcarbamothioate

S-benzyl N,N-diethylcarbamothioate (PubChem CID 12595890) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-benzyl N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-benzyl N,N-diethylcarbamothioate
PubChem CID12595890
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-benzyl N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCc1ccccc1
InChIInChI=1S/C12H17NOS/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyBKXRWLMGHBHCFY-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.38
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-benzyl N,N-diethylcarbamothioate?
The IUPAC name of S-benzyl N,N-diethylcarbamothioate (CID 12595890) is S-benzyl N,N-diethylcarbamothioate.
What is the SMILES notation for S-benzyl N,N-diethylcarbamothioate?
The canonical SMILES for S-benzyl N,N-diethylcarbamothioate is CCN(CC)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl N,N-diethylcarbamothioate?
The InChIKey is BKXRWLMGHBHCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of S-benzyl N,N-diethylcarbamothioate?
S-benzyl N,N-diethylcarbamothioate has a molecular weight of 223.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N,N-diethylcarbamothioate is sourced from PubChem (CID 12595890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).