2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide

C13H18BrFN2OS — CID 107535643

IUPAC2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
SMILESCCN(CC)CCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H18BrFN2OS/c1-3-17(4-2)7-8-18-10-6-5-9(13(16)19)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H2,16,19)
InChIKeyRRIVWXHOQVSERF-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.94
Rot. Bonds7

About 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide

2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide (PubChem CID 107535643) has the molecular formula C13H18BrFN2OS and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
PubChem CID107535643
Molecular FormulaC13H18BrFN2OS
Molecular Weight349.27 g/mol
Exact Mass348.03
IUPAC Name2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
SMILESCCN(CC)CCOc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H18BrFN2OS/c1-3-17(4-2)7-8-18-10-6-5-9(13(16)19)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H2,16,19)
InChIKeyRRIVWXHOQVSERF-UHFFFAOYSA-N
XLogP2.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
2-[2-(diethylamino)ethoxy]-5-fluorobenzenecarboximidamide
CID 55233706
2-bromo-3-fluoro-4-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
CID 107535715
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide (CID 107535643) is 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide is CCN(CC)CCOc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
The InChIKey is RRIVWXHOQVSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2OS/c1-3-17(4-2)7-8-18-10-6-5-9(13(16)19)11(14)12(10)15/h5-6H,3-4,7-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide?
2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide has a molecular weight of 349.27 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).