O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate

C12H21F2NOS — CID 173145927

IUPACO-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCCC=CC(C)C(F)F
InChIInChI=1S/C12H21F2NOS/c1-4-15(5-2)12(17)16-9-7-6-8-10(3)11(13)14/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyQVDAXCUNKHHLSL-UHFFFAOYSA-N
MW265.37 g/mol
LogP3.48
Rot. Bonds7

About O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate

O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate (PubChem CID 173145927) has the molecular formula C12H21F2NOS and a molecular weight of 265.37 g/mol. Its IUPAC name is O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameO-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate
PubChem CID173145927
Molecular FormulaC12H21F2NOS
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC NameO-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=S)OCCC=CC(C)C(F)F
InChIInChI=1S/C12H21F2NOS/c1-4-15(5-2)12(17)16-9-7-6-8-10(3)11(13)14/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyQVDAXCUNKHHLSL-UHFFFAOYSA-N
XLogP3.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-(6,6-difluoro-5-methylhex-3-enyl) 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

[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate
CID 23020186
2-(diethylcarbamothioyloxy)ethyl-trimethylazanium
CID 88526633
3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422508
O-propyl N-butyl-N-ethylcarbamothioate
CID 19870866
O-[[4-(diethylcarbamothioyloxymethyl)phenyl]methyl] N,N-diethylcarbamothioate
CID 88619040
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
O-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] N,N-diethylcarbamothioate
CID 102061956
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
O-(diethylcarbamothioyloxyselanyl) N,N-diethylcarbamothioate
CID 140514476
carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
CID 174420306
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496

Frequently Asked Questions

What is the IUPAC name of O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate?
The IUPAC name of O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate (CID 173145927) is O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate.
What is the SMILES notation for O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate?
The canonical SMILES for O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate is CCN(CC)C(=S)OCCC=CC(C)C(F)F.
What is the InChIKey of O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate?
The InChIKey is QVDAXCUNKHHLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NOS/c1-4-15(5-2)12(17)16-9-7-6-8-10(3)11(13)14/h6,8,10-11H,4-5,7,9H2,1-3H3.
What are the key properties of O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate?
O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate has a molecular weight of 265.37 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 173145927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).