2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide

C15H13BrClNOS — CID 107278341

IUPAC2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)c(Br)c2)cc(C)c1Cl
InChIInChI=1S/C15H13BrClNOS/c1-8-5-11(6-9(2)14(8)17)19-10-3-4-12(15(18)20)13(16)7-10/h3-7H,1-2H3,(H2,18,20)
InChIKeyVSXKAPRQUQVGIX-UHFFFAOYSA-N
MW370.70 g/mol
LogP5.15
Rot. Bonds3

About 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide

2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide (PubChem CID 107278341) has the molecular formula C15H13BrClNOS and a molecular weight of 370.70 g/mol. Its IUPAC name is 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
PubChem CID107278341
Molecular FormulaC15H13BrClNOS
Molecular Weight370.70 g/mol
Exact Mass368.96
IUPAC Name2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)c(Br)c2)cc(C)c1Cl
InChIInChI=1S/C15H13BrClNOS/c1-8-5-11(6-9(2)14(8)17)19-10-3-4-12(15(18)20)13(16)7-10/h3-7H,1-2H3,(H2,18,20)
InChIKeyVSXKAPRQUQVGIX-UHFFFAOYSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.70
LogP ≤ 55.15
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-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarboximidamide
CID 107279532
2-bromo-4-(4-bromo-3,5-dimethylphenoxy)benzenecarboximidamide
CID 107724642

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide (CID 107278341) is 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide is Cc1cc(Oc2ccc(C(N)=S)c(Br)c2)cc(C)c1Cl.
What is the InChIKey of 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide?
The InChIKey is VSXKAPRQUQVGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNOS/c1-8-5-11(6-9(2)14(8)17)19-10-3-4-12(15(18)20)13(16)7-10/h3-7H,1-2H3,(H2,18,20).
What are the key properties of 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide?
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide has a molecular weight of 370.70 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107278341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).