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

C14H11Br2NOS — CID 82804196

IUPAC3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)cc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2NOS/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(17)19)7-11(13)16/h2-7H,1H3,(H2,17,19)
InChIKeyLKNGPHDJOBOEKT-UHFFFAOYSA-N
MW401.12 g/mol
LogP4.95
Rot. Bonds3

About 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide

3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide (PubChem CID 82804196) has the molecular formula C14H11Br2NOS and a molecular weight of 401.12 g/mol. Its IUPAC name is 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
PubChem CID82804196
Molecular FormulaC14H11Br2NOS
Molecular Weight401.12 g/mol
Exact Mass398.89
IUPAC Name3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)cc2Br)c(Br)c1
InChIInChI=1S/C14H11Br2NOS/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(17)19)7-11(13)16/h2-7H,1H3,(H2,17,19)
InChIKeyLKNGPHDJOBOEKT-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

5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 28549214
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
4-(2-bromo-4-methylphenoxy)-2-methylbenzamide
CID 81273209
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
3-amino-4-(2-bromo-4-methylphenoxy)-N,N-dimethylbenzamide
CID 82989678

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide (CID 82804196) is 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide is Cc1ccc(Oc2ccc(C(N)=S)cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
The InChIKey is LKNGPHDJOBOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NOS/c1-8-2-4-12(10(15)6-8)18-13-5-3-9(14(17)19)7-11(13)16/h2-7H,1H3,(H2,17,19).
What are the key properties of 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide?
3-bromo-4-(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 3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 82804196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).