3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide

C14H12BrNOS2 — CID 82803754

IUPAC3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
SMILESCSc1ccc(Oc2ccc(C(N)=S)cc2Br)cc1
InChIInChI=1S/C14H12BrNOS2/c1-19-11-5-3-10(4-6-11)17-13-7-2-9(14(16)18)8-12(13)15/h2-8H,1H3,(H2,16,18)
InChIKeyVJTPVBVUUWEPOI-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.60
Rot. Bonds4

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

3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide (PubChem CID 82803754) has the molecular formula C14H12BrNOS2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
PubChem CID82803754
Molecular FormulaC14H12BrNOS2
Molecular Weight354.29 g/mol
Exact Mass352.95
IUPAC Name3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
SMILESCSc1ccc(Oc2ccc(C(N)=S)cc2Br)cc1
InChIInChI=1S/C14H12BrNOS2/c1-19-11-5-3-10(4-6-11)17-13-7-2-9(14(16)18)8-12(13)15/h2-8H,1H3,(H2,16,18)
InChIKeyVJTPVBVUUWEPOI-UHFFFAOYSA-N
XLogP4.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
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-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
CID 82786360
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide (CID 82803754) is 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide is CSc1ccc(Oc2ccc(C(N)=S)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide?
The InChIKey is VJTPVBVUUWEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS2/c1-19-11-5-3-10(4-6-11)17-13-7-2-9(14(16)18)8-12(13)15/h2-8H,1H3,(H2,16,18).
What are the key properties of 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide?
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide has a molecular weight of 354.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 82803754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).