5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide

C14H18BrNO2S — CID 83146040

IUPAC5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCCC1CCCO1
InChIInChI=1S/C14H18BrNO2S/c15-10-5-6-13(12(9-10)14(16)19)18-8-2-4-11-3-1-7-17-11/h5-6,9,11H,1-4,7-8H2,(H2,16,19)
InChIKeyWWHHLYUWZJGBPY-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.42
Rot. Bonds6

About 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide

5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide (PubChem CID 83146040) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
PubChem CID83146040
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCCC1CCCO1
InChIInChI=1S/C14H18BrNO2S/c15-10-5-6-13(12(9-10)14(16)19)18-8-2-4-11-3-1-7-17-11/h5-6,9,11H,1-4,7-8H2,(H2,16,19)
InChIKeyWWHHLYUWZJGBPY-UHFFFAOYSA-N
XLogP3.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952
N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide
CID 113277364
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide (CID 83146040) is 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCCCC1CCCO1.
What is the InChIKey of 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
The InChIKey is WWHHLYUWZJGBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-10-5-6-13(12(9-10)14(16)19)18-8-2-4-11-3-1-7-17-11/h5-6,9,11H,1-4,7-8H2,(H2,16,19).
What are the key properties of 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide?
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide has a molecular weight of 344.27 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 83146040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).