4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide

C16H16BrNO2S — CID 106789213

IUPAC4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2ccc(Br)c(C)c2)ccc1C(N)=S
InChIInChI=1S/C16H16BrNO2S/c1-10-7-12(4-6-14(10)17)20-9-11-3-5-13(16(18)21)15(8-11)19-2/h3-8H,9H2,1-2H3,(H2,18,21)
InChIKeyNQNSMGIFYMFSJM-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.98
Rot. Bonds5

About 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide

4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106789213) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
PubChem CID106789213
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2ccc(Br)c(C)c2)ccc1C(N)=S
InChIInChI=1S/C16H16BrNO2S/c1-10-7-12(4-6-14(10)17)20-9-11-3-5-13(16(18)21)15(8-11)19-2/h3-8H,9H2,1-2H3,(H2,18,21)
InChIKeyNQNSMGIFYMFSJM-UHFFFAOYSA-N
XLogP3.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.98
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

1-bromo-4-[(3,4-dimethoxyphenyl)methoxy]-2-methylbenzene
CID 83134055
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156
1-bromo-4-[(3-fluoro-4-methoxyphenyl)methoxy]-2-methylbenzene
CID 83133800
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789221
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-[(4-bromo-3-methylphenoxy)methyl]benzamide
CID 81300987
[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine
CID 83133090
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide (CID 106789213) is 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide is COc1cc(COc2ccc(Br)c(C)c2)ccc1C(N)=S.
What is the InChIKey of 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is NQNSMGIFYMFSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-10-7-12(4-6-14(10)17)20-9-11-3-5-13(16(18)21)15(8-11)19-2/h3-8H,9H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide?
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 366.28 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106789213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).