2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide

C16H14BrNOS — CID 83145829

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-12-5-6-15(14(8-12)16(18)20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H2,18,20)
InChIKeyXJPUIISIXLMZKD-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.80
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide (PubChem CID 83145829) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
PubChem CID83145829
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-12-5-6-15(14(8-12)16(18)20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H2,18,20)
InChIKeyXJPUIISIXLMZKD-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
CID 66397004
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
CID 66418341
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
2-(4-bromo-2-carbamothioylphenoxy)-N-phenylacetamide
CID 83135884
2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
CID 83144814

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide (CID 83145829) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide is NC(=S)c1cc(Br)ccc1OCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide?
The InChIKey is XJPUIISIXLMZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-12-5-6-15(14(8-12)16(18)20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H2,18,20).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide has a molecular weight of 348.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide is sourced from PubChem (CID 83145829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).