5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide

C16H16BrNOS — CID 114892189

IUPAC5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCC(C)c1cccc(Oc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C16H16BrNOS/c1-10(2)11-4-3-5-13(8-11)19-15-7-6-12(17)9-14(15)16(18)20/h3-10H,1-2H3,(H2,18,20)
InChIKeyGBIVVCNJHBXATP-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.00
Rot. Bonds4

About 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide

5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide (PubChem CID 114892189) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
PubChem CID114892189
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCC(C)c1cccc(Oc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C16H16BrNOS/c1-10(2)11-4-3-5-13(8-11)19-15-7-6-12(17)9-14(15)16(18)20/h3-10H,1-2H3,(H2,18,20)
InChIKeyGBIVVCNJHBXATP-UHFFFAOYSA-N
XLogP5.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 55.00
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

5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
3-(3-propan-2-ylphenoxy)pyridazine-4-carbothioamide
CID 80512845
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
N-[[4-bromo-2-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43282741
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
CID 114892284
2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
CID 107929628

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide (CID 114892189) is 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide is CC(C)c1cccc(Oc2ccc(Br)cc2C(N)=S)c1.
What is the InChIKey of 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
The InChIKey is GBIVVCNJHBXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10(2)11-4-3-5-13(8-11)19-15-7-6-12(17)9-14(15)16(18)20/h3-10H,1-2H3,(H2,18,20).
What are the key properties of 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide?
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide has a molecular weight of 350.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 114892189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).