2-bromo-6-(4-butylphenoxy)benzenecarbothioamide

C17H18BrNOS — CID 114882979

IUPAC2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
SMILESCCCCc1ccc(Oc2cccc(Br)c2C(N)=S)cc1
InChIInChI=1S/C17H18BrNOS/c1-2-3-5-12-8-10-13(11-9-12)20-15-7-4-6-14(18)16(15)17(19)21/h4,6-11H,2-3,5H2,1H3,(H2,19,21)
InChIKeyKTVBCVBSEQDJSR-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.22
Rot. Bonds6

About 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide

2-bromo-6-(4-butylphenoxy)benzenecarbothioamide (PubChem CID 114882979) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
PubChem CID114882979
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
SMILESCCCCc1ccc(Oc2cccc(Br)c2C(N)=S)cc1
InChIInChI=1S/C17H18BrNOS/c1-2-3-5-12-8-10-13(11-9-12)20-15-7-4-6-14(18)16(15)17(19)21/h4,6-11H,2-3,5H2,1H3,(H2,19,21)
InChIKeyKTVBCVBSEQDJSR-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-6-(4-ethylphenoxy)benzenecarbothioamide
CID 114882842
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-bromo-6-methoxybenzenecarbothioamide
CID 114882804
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-(4-butylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115492682
3-(4-butylphenoxy)pyridazine-4-carbothioamide
CID 115492623
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid
CID 114888627
2-[2-(4-butylphenoxy)phenyl]ethanamine
CID 115493511
2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide (CID 114882979) is 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide is CCCCc1ccc(Oc2cccc(Br)c2C(N)=S)cc1.
What is the InChIKey of 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide?
The InChIKey is KTVBCVBSEQDJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-2-3-5-12-8-10-13(11-9-12)20-15-7-4-6-14(18)16(15)17(19)21/h4,6-11H,2-3,5H2,1H3,(H2,19,21).
What are the key properties of 2-bromo-6-(4-butylphenoxy)benzenecarbothioamide?
2-bromo-6-(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-6-(4-butylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 114882979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).