5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide

C12H16BrNOS — CID 114892284

IUPAC5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
SMILESCC(C)C(C)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H16BrNOS/c1-7(2)8(3)15-11-5-4-9(13)6-10(11)12(14)16/h4-8H,1-3H3,(H2,14,16)
InChIKeyOSSCCYFHIWMHEO-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.51
Rot. Bonds4

About 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide

5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide (PubChem CID 114892284) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
PubChem CID114892284
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
SMILESCC(C)C(C)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H16BrNOS/c1-7(2)8(3)15-11-5-4-9(13)6-10(11)12(14)16/h4-8H,1-3H3,(H2,14,16)
InChIKeyOSSCCYFHIWMHEO-UHFFFAOYSA-N
XLogP3.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide 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

5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220
[5-bromo-2-(3-methylbutan-2-yloxy)phenyl]methanamine
CID 114889945
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
CID 83136097
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
CID 107929628
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide (CID 114892284) is 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide is CC(C)C(C)Oc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide?
The InChIKey is OSSCCYFHIWMHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-7(2)8(3)15-11-5-4-9(13)6-10(11)12(14)16/h4-8H,1-3H3,(H2,14,16).
What are the key properties of 5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide?
5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide has a molecular weight of 302.24 g/mol, XLogP of 3.51, 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-methylbutan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 114892284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).