5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide

C14H11Br2NOS — CID 114892224

IUPAC5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(Br)cc2C(N)=S)c(Br)c1
InChIInChI=1S/C14H11Br2NOS/c1-8-2-4-13(11(16)6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7H,1H3,(H2,17,19)
InChIKeyGPMBXPXTEVRDHE-UHFFFAOYSA-N
MW401.12 g/mol
LogP4.95
Rot. Bonds3

About 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide

5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide (PubChem CID 114892224) has the molecular formula C14H11Br2NOS and a molecular weight of 401.12 g/mol. Its IUPAC name is 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
PubChem CID114892224
Molecular FormulaC14H11Br2NOS
Molecular Weight401.12 g/mol
Exact Mass398.89
IUPAC Name5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(Br)cc2C(N)=S)c(Br)c1
InChIInChI=1S/C14H11Br2NOS/c1-8-2-4-13(11(16)6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7H,1H3,(H2,17,19)
InChIKeyGPMBXPXTEVRDHE-UHFFFAOYSA-N
XLogP4.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 54.95
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

3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
CID 107929628
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
4-(2-bromo-4-methylphenoxy)-2-methylbenzamide
CID 81273209
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-(2-bromo-4-methylphenoxy)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944539

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide (CID 114892224) is 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide is Cc1ccc(Oc2ccc(Br)cc2C(N)=S)c(Br)c1.
What is the InChIKey of 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
The InChIKey is GPMBXPXTEVRDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NOS/c1-8-2-4-13(11(16)6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7H,1H3,(H2,17,19).
What are the key properties of 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide has a molecular weight of 401.12 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 114892224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).