4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

C13H18BrNO3S — CID 103177666

IUPAC4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H18BrNO3S/c1-16-5-2-6-17-7-8-18-12-9-10(14)3-4-11(12)13(15)19/h3-4,9H,2,5-8H2,1H3,(H2,15,19)
InChIKeyJOUDXWIHFKBRAK-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.52
Rot. Bonds9

About 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 103177666) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID103177666
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H18BrNO3S/c1-16-5-2-6-17-7-8-18-12-9-10(14)3-4-11(12)13(15)19/h3-4,9H,2,5-8H2,1H3,(H2,15,19)
InChIKeyJOUDXWIHFKBRAK-UHFFFAOYSA-N
XLogP2.52
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 103177666) is 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is JOUDXWIHFKBRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-16-5-2-6-17-7-8-18-12-9-10(14)3-4-11(12)13(15)19/h3-4,9H,2,5-8H2,1H3,(H2,15,19).
What are the key properties of 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 348.26 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 103177666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).