1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea

C9H9BrClFN2S — CID 107610826

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C9H9BrClFN2S/c1-2-13-9(15)14-8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3,(H2,13,14,15)
InChIKeyZDTYFWJTNDNUEP-UHFFFAOYSA-N
MW311.61 g/mol
LogP3.55
Rot. Bonds2

About 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea

1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea (PubChem CID 107610826) has the molecular formula C9H9BrClFN2S and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea
PubChem CID107610826
Molecular FormulaC9H9BrClFN2S
Molecular Weight311.61 g/mol
Exact Mass309.93
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C9H9BrClFN2S/c1-2-13-9(15)14-8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3,(H2,13,14,15)
InChIKeyZDTYFWJTNDNUEP-UHFFFAOYSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea (CID 107610826) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea is CCNC(=S)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea?
The InChIKey is ZDTYFWJTNDNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFN2S/c1-2-13-9(15)14-8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea has a molecular weight of 311.61 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-ethylthiourea is sourced from PubChem (CID 107610826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).