O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate

C9H17NO2S — CID 88806151

IUPACO-(3-oxobutan-2-yl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OC(C)C(C)=O
InChIInChI=1S/C9H17NO2S/c1-5-10(6-2)9(13)12-8(4)7(3)11/h8H,5-6H2,1-4H3
InChIKeyFXTOPNGTUIOLPT-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.61
Rot. Bonds4

About O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate

O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate (PubChem CID 88806151) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-(3-oxobutan-2-yl) N,N-diethylcarbamothioate
PubChem CID88806151
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameO-(3-oxobutan-2-yl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OC(C)C(C)=O
InChIInChI=1S/C9H17NO2S/c1-5-10(6-2)9(13)12-8(4)7(3)11/h8H,5-6H2,1-4H3
InChIKeyFXTOPNGTUIOLPT-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-(diethylcarbamothioyloxyselanyl) N,N-diethylcarbamothioate
CID 140514476
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
hexakis(carbamothioic S-acid);ethane;hexakis(O-ethyl N,N-diethylcarbamothioate);O-propan-2-yl N,N-diethylcarbamothioate;bis(O-propyl carbamothioate);O-propyl N,N-diethylcarbamothioate
CID 174506909
methyl N-[1-(diethylamino)-1-oxopropan-2-yl]carbamate
CID 115590943
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
[(2R,3S)-3-hydroxybutan-2-yl] N,N-diethylcarbamate
CID 101353524
3-oxobutan-2-yl 2-sulfanylpropanoate
CID 89302963
O-(2-benzyl-3-oxobutyl) N,N-diethylcarbamothioate
CID 88805770
carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
CID 174420306
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)propanamide
CID 60660134
2-(diethylamino)-2-sulfanylideneacetic acid
CID 87499901
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488

Frequently Asked Questions

What is the IUPAC name of O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate?
The IUPAC name of O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate (CID 88806151) is O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate.
What is the SMILES notation for O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate?
The canonical SMILES for O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate is CCN(CC)C(=S)OC(C)C(C)=O.
What is the InChIKey of O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate?
The InChIKey is FXTOPNGTUIOLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-5-10(6-2)9(13)12-8(4)7(3)11/h8H,5-6H2,1-4H3.
What are the key properties of O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate?
O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate has a molecular weight of 203.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate is sourced from PubChem (CID 88806151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).