5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide

C14H14BrNOS2 — CID 83145832

IUPAC5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide
SMILESCCc1ccc(COc2ccc(Br)cc2C(N)=S)s1
InChIInChI=1S/C14H14BrNOS2/c1-2-10-4-5-11(19-10)8-17-13-6-3-9(15)7-12(13)14(16)18/h3-7H,2,8H2,1H3,(H2,16,18)
InChIKeyQLXUNWHIIHPZRS-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.29
Rot. Bonds5

About 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide

5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide (PubChem CID 83145832) has the molecular formula C14H14BrNOS2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide
PubChem CID83145832
Molecular FormulaC14H14BrNOS2
Molecular Weight356.31 g/mol
Exact Mass354.97
IUPAC Name5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide
SMILESCCc1ccc(COc2ccc(Br)cc2C(N)=S)s1
InChIInChI=1S/C14H14BrNOS2/c1-2-10-4-5-11(19-10)8-17-13-6-3-9(15)7-12(13)14(16)18/h3-7H,2,8H2,1H3,(H2,16,18)
InChIKeyQLXUNWHIIHPZRS-UHFFFAOYSA-N
XLogP4.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.29
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

5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
(1S)-1-[5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]ethanamine
CID 78937365
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
2-[(5-ethylthiophen-2-yl)methoxy]-5-methylaniline
CID 61312810
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide (CID 83145832) is 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide is CCc1ccc(COc2ccc(Br)cc2C(N)=S)s1.
What is the InChIKey of 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is QLXUNWHIIHPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS2/c1-2-10-4-5-11(19-10)8-17-13-6-3-9(15)7-12(13)14(16)18/h3-7H,2,8H2,1H3,(H2,16,18).
What are the key properties of 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide?
5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 356.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 83145832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).