2-bromo-4-(4-butylphenoxy)benzenecarbothioamide

C17H18BrNOS — CID 107278415

IUPAC2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
SMILESCCCCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)cc1
InChIInChI=1S/C17H18BrNOS/c1-2-3-4-12-5-7-13(8-6-12)20-14-9-10-15(17(19)21)16(18)11-14/h5-11H,2-4H2,1H3,(H2,19,21)
InChIKeyKDEAQXDVIUEXDK-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.22
Rot. Bonds6

About 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide

2-bromo-4-(4-butylphenoxy)benzenecarbothioamide (PubChem CID 107278415) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
PubChem CID107278415
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
SMILESCCCCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)cc1
InChIInChI=1S/C17H18BrNOS/c1-2-3-4-12-5-7-13(8-6-12)20-14-9-10-15(17(19)21)16(18)11-14/h5-11H,2-4H2,1H3,(H2,19,21)
InChIKeyKDEAQXDVIUEXDK-UHFFFAOYSA-N
XLogP5.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.22
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-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide
CID 107278998
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
2-bromo-4-[4-(2-hydroxyethyl)phenoxy]benzamide
CID 107709609
3-(4-butylphenoxy)pyridazine-4-carbothioamide
CID 115492623
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
CID 107278327

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide (CID 107278415) is 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide is CCCCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide?
The InChIKey is KDEAQXDVIUEXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-2-3-4-12-5-7-13(8-6-12)20-14-9-10-15(17(19)21)16(18)11-14/h5-11H,2-4H2,1H3,(H2,19,21).
What are the key properties of 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide?
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide has a molecular weight of 364.31 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-butylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107278415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).