2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide

C15H14BrNOS — CID 107723349

IUPAC2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccccc2C(N)=S)cc(C)c1Br
InChIInChI=1S/C15H14BrNOS/c1-9-7-11(8-10(2)14(9)16)18-13-6-4-3-5-12(13)15(17)19/h3-8H,1-2H3,(H2,17,19)
InChIKeyINLAMJCGWJOKIN-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.49
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide

2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide (PubChem CID 107723349) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide
PubChem CID107723349
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccccc2C(N)=S)cc(C)c1Br
InChIInChI=1S/C15H14BrNOS/c1-9-7-11(8-10(2)14(9)16)18-13-6-4-3-5-12(13)15(17)19/h3-8H,1-2H3,(H2,17,19)
InChIKeyINLAMJCGWJOKIN-UHFFFAOYSA-N
XLogP4.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.49
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-(4-bromophenoxy)benzenecarbothioamide
CID 28602302
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide
CID 81277565
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 55224434
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzamide
CID 107723488
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 107725294
2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
CID 107722631
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide (CID 107723349) is 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide is Cc1cc(Oc2ccccc2C(N)=S)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide?
The InChIKey is INLAMJCGWJOKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-9-7-11(8-10(2)14(9)16)18-13-6-4-3-5-12(13)15(17)19/h3-8H,1-2H3,(H2,17,19).
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide?
2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide has a molecular weight of 336.25 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107723349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).