5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide

C12H16BrNO2S — CID 83145351

IUPAC5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCCCCO
InChIInChI=1S/C12H16BrNO2S/c13-9-4-5-11(10(8-9)12(14)17)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7H2,(H2,14,17)
InChIKeyYQVNLNFZLIUFEF-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.62
Rot. Bonds7

About 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide

5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide (PubChem CID 83145351) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
PubChem CID83145351
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCCCCCO
InChIInChI=1S/C12H16BrNO2S/c13-9-4-5-11(10(8-9)12(14)17)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7H2,(H2,14,17)
InChIKeyYQVNLNFZLIUFEF-UHFFFAOYSA-N
XLogP2.62
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
CID 114216688
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide (CID 83145351) is 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCCCCCO.
What is the InChIKey of 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide?
The InChIKey is YQVNLNFZLIUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-9-4-5-11(10(8-9)12(14)17)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7H2,(H2,14,17).
What are the key properties of 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide?
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide has a molecular weight of 318.24 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide is sourced from PubChem (CID 83145351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).