3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide

C15H13BrClNOS — CID 82804589

IUPAC3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
SMILESCCc1cc(Oc2ccc(C(N)=S)cc2Br)ccc1Cl
InChIInChI=1S/C15H13BrClNOS/c1-2-9-7-11(4-5-13(9)17)19-14-6-3-10(15(18)20)8-12(14)16/h3-8H,2H2,1H3,(H2,18,20)
InChIKeyJNHAJMJTXWPPJM-UHFFFAOYSA-N
MW370.70 g/mol
LogP5.09
Rot. Bonds4

About 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide

3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide (PubChem CID 82804589) has the molecular formula C15H13BrClNOS and a molecular weight of 370.70 g/mol. Its IUPAC name is 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
PubChem CID82804589
Molecular FormulaC15H13BrClNOS
Molecular Weight370.70 g/mol
Exact Mass368.96
IUPAC Name3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
SMILESCCc1cc(Oc2ccc(C(N)=S)cc2Br)ccc1Cl
InChIInChI=1S/C15H13BrClNOS/c1-2-9-7-11(4-5-13(9)17)19-14-6-3-10(15(18)20)8-12(14)16/h3-8H,2H2,1H3,(H2,18,20)
InChIKeyJNHAJMJTXWPPJM-UHFFFAOYSA-N
XLogP5.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.70
LogP ≤ 55.09
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-bromophenoxy)benzenecarbothioamide
CID 82804773
4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81286204
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
CID 116736483
5-chloro-2-(4-chloro-3-ethylphenoxy)benzoic acid
CID 63460743
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
CID 65322766
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide (CID 82804589) is 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide is CCc1cc(Oc2ccc(C(N)=S)cc2Br)ccc1Cl.
What is the InChIKey of 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
The InChIKey is JNHAJMJTXWPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNOS/c1-2-9-7-11(4-5-13(9)17)19-14-6-3-10(15(18)20)8-12(14)16/h3-8H,2H2,1H3,(H2,18,20).
What are the key properties of 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide has a molecular weight of 370.70 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 82804589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).