2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide

C17H18BrNOS — CID 107929628

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Oc2ccc(Br)cc2C(C)C)c(C(N)=S)c1
InChIInChI=1S/C17H18BrNOS/c1-10(2)13-9-12(18)5-7-15(13)20-16-6-4-11(3)8-14(16)17(19)21/h4-10H,1-3H3,(H2,19,21)
InChIKeyLHHPEYSFCFBTPQ-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.31
Rot. Bonds4

About 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide

2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide (PubChem CID 107929628) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
PubChem CID107929628
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Oc2ccc(Br)cc2C(C)C)c(C(N)=S)c1
InChIInChI=1S/C17H18BrNOS/c1-10(2)13-9-12(18)5-7-15(13)20-16-6-4-11(3)8-14(16)17(19)21/h4-10H,1-3H3,(H2,19,21)
InChIKeyLHHPEYSFCFBTPQ-UHFFFAOYSA-N
XLogP5.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.31
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-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115402255
4-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115401530
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
CID 82954571
1-[5-bromo-2-(2,5-dimethylphenoxy)phenyl]ethanol
CID 82970526
3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 82786342
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
2-(2-ethoxyphenoxy)-5-methylbenzenecarbothioamide
CID 107929491
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline
CID 115401583
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide (CID 107929628) is 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide is Cc1ccc(Oc2ccc(Br)cc2C(C)C)c(C(N)=S)c1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide?
The InChIKey is LHHPEYSFCFBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-10(2)13-9-12(18)5-7-15(13)20-16-6-4-11(3)8-14(16)17(19)21/h4-10H,1-3H3,(H2,19,21).
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide?
2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide has a molecular weight of 364.31 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).