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

C15H14BrNOS — CID 107278286

IUPAC2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)cc1C
InChIInChI=1S/C15H14BrNOS/c1-9-3-4-11(7-10(9)2)18-12-5-6-13(15(17)19)14(16)8-12/h3-8H,1-2H3,(H2,17,19)
InChIKeyZBURIFRKVVTSSL-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.49
Rot. Bonds3

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

2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide (PubChem CID 107278286) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
PubChem CID107278286
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)cc1C
InChIInChI=1S/C15H14BrNOS/c1-9-3-4-11(7-10(9)2)18-12-5-6-13(15(17)19)14(16)8-12/h3-8H,1-2H3,(H2,17,19)
InChIKeyZBURIFRKVVTSSL-UHFFFAOYSA-N
XLogP4.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.49
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-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 81278245
2-bromo-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 107278448
4-(3,4-dimethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277438

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide (CID 107278286) is 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide is Cc1ccc(Oc2ccc(C(N)=S)c(Br)c2)cc1C.
What is the InChIKey of 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide?
The InChIKey is ZBURIFRKVVTSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-9-3-4-11(7-10(9)2)18-12-5-6-13(15(17)19)14(16)8-12/h3-8H,1-2H3,(H2,17,19).
What are the key properties of 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide?
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide has a molecular weight of 336.25 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107278286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).