2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide

C15H14BrNO2S — CID 82826744

IUPAC2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCc2cccc(Br)c2)c1
InChIInChI=1S/C15H14BrNO2S/c1-18-12-5-6-13(15(17)20)14(8-12)19-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyHELDWRJUZNTFFK-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.67
Rot. Bonds5

About 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide

2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide (PubChem CID 82826744) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
PubChem CID82826744
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCc2cccc(Br)c2)c1
InChIInChI=1S/C15H14BrNO2S/c1-18-12-5-6-13(15(17)20)14(8-12)19-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyHELDWRJUZNTFFK-UHFFFAOYSA-N
XLogP3.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarboximidamide
CID 82823793
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-bromo-N'-hydroxy-2-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 114904191
[2-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60880402
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
CID 82827382
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
CID 81302587

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide (CID 82826744) is 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(OCc2cccc(Br)c2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide?
The InChIKey is HELDWRJUZNTFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-18-12-5-6-13(15(17)20)14(8-12)19-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,20).
What are the key properties of 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide?
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide has a molecular weight of 352.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 82826744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).