3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide

C13H12BrNOS2 — CID 107656451

IUPAC3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1sccc1Br
InChIInChI=1S/C13H12BrNOS2/c1-8-2-3-9(13(15)17)6-11(8)16-7-12-10(14)4-5-18-12/h2-6H,7H2,1H3,(H2,15,17)
InChIKeyIEWGXNXLBUFAPV-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.03
Rot. Bonds4

About 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide

3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide (PubChem CID 107656451) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
PubChem CID107656451
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC Name3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1sccc1Br
InChIInChI=1S/C13H12BrNOS2/c1-8-2-3-9(13(15)17)6-11(8)16-7-12-10(14)4-5-18-12/h2-6H,7H2,1H3,(H2,15,17)
InChIKeyIEWGXNXLBUFAPV-UHFFFAOYSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.03
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

4-[(3-bromothiophen-2-yl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665954
4-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068888
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
3-bromo-2-[(2-bromo-4-methoxyphenoxy)methyl]thiophene
CID 104707478
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
CID 65019528
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
CID 107656566
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 107656207
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide (CID 107656451) is 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCc1sccc1Br.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide?
The InChIKey is IEWGXNXLBUFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c1-8-2-3-9(13(15)17)6-11(8)16-7-12-10(14)4-5-18-12/h2-6H,7H2,1H3,(H2,15,17).
What are the key properties of 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide?
3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide has a molecular weight of 342.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).