O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate

C16H23NO2S — CID 88805770

IUPACO-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C16H23NO2S/c1-4-17(5-2)16(20)19-12-15(13(3)18)11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyLMOWWBTVBPAOTN-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.08
Rot. Bonds7

About O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate

O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate (PubChem CID 88805770) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
PubChem CID88805770
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameO-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C16H23NO2S/c1-4-17(5-2)16(20)19-12-15(13(3)18)11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyLMOWWBTVBPAOTN-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbamothioic S-acid;O-[2-[(4-methoxyphenyl)methyl]-3-oxobutyl] N,N-diethylcarbamothioate
CID 88806820
alumane;3-benzylpentan-2-one
CID 174773852
3-benzylhexan-2-one
CID 12816361
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
3-benzylhexane-2,5-dione
CID 58379257
(2S)-2-amino-N-ethyl-3-phenyl-N-propylpropanamide;hydrochloride
CID 119280650
3-benzylpentane-2-thione
CID 134507494
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
N,N-diethyl-2-hydroxy-3-phenylpropanamide
CID 102481935
2-methylpropyl 2-benzylbutanoate
CID 163514703
(2S)-2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 61153941
2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 43273815

Frequently Asked Questions

What is the IUPAC name of O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate?
The IUPAC name of O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate (CID 88805770) is O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate.
What is the SMILES notation for O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate?
The canonical SMILES for O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate is CCN(CC)C(=S)OCC(Cc1ccccc1)C(C)=O.
What is the InChIKey of O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate?
The InChIKey is LMOWWBTVBPAOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-17(5-2)16(20)19-12-15(13(3)18)11-14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3.
What are the key properties of O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate?
O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate has a molecular weight of 293.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 88805770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).