3-bromo-4-(4-bromophenoxy)benzenecarbothioamide

C13H9Br2NOS — CID 82804773

IUPAC3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C13H9Br2NOS/c14-9-2-4-10(5-3-9)17-12-6-1-8(13(16)18)7-11(12)15/h1-7H,(H2,16,18)
InChIKeyGLMPLCPRSZEUFY-UHFFFAOYSA-N
MW387.10 g/mol
LogP4.64
Rot. Bonds3

About 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide

3-bromo-4-(4-bromophenoxy)benzenecarbothioamide (PubChem CID 82804773) has the molecular formula C13H9Br2NOS and a molecular weight of 387.10 g/mol. Its IUPAC name is 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
PubChem CID82804773
Molecular FormulaC13H9Br2NOS
Molecular Weight387.10 g/mol
Exact Mass384.88
IUPAC Name3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C13H9Br2NOS/c14-9-2-4-10(5-3-9)17-12-6-1-8(13(16)18)7-11(12)15/h1-7H,(H2,16,18)
InChIKeyGLMPLCPRSZEUFY-UHFFFAOYSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.10
LogP ≤ 54.64
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-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
2-(4-bromophenoxy)benzenecarbothioamide
CID 28602302
3-bromo-N'-hydroxy-4-phenoxybenzenecarboximidamide
CID 82799401
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
CID 54934108
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide (CID 82804773) is 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide?
The InChIKey is GLMPLCPRSZEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NOS/c14-9-2-4-10(5-3-9)17-12-6-1-8(13(16)18)7-11(12)15/h1-7H,(H2,16,18).
What are the key properties of 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide?
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide has a molecular weight of 387.10 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-bromophenoxy)benzenecarbothioamide is sourced from PubChem (CID 82804773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).