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

C8H7BrClFN2S — CID 107610828

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C8H7BrClFN2S/c1-12-8(14)13-7-5(9)2-4(11)3-6(7)10/h2-3H,1H3,(H2,12,13,14)
InChIKeyUTHJMYPAHWJVTD-UHFFFAOYSA-N
MW297.58 g/mol
LogP3.16
Rot. Bonds1

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

1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea (PubChem CID 107610828) has the molecular formula C8H7BrClFN2S and a molecular weight of 297.58 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea
PubChem CID107610828
Molecular FormulaC8H7BrClFN2S
Molecular Weight297.58 g/mol
Exact Mass295.92
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C8H7BrClFN2S/c1-12-8(14)13-7-5(9)2-4(11)3-6(7)10/h2-3H,1H3,(H2,12,13,14)
InChIKeyUTHJMYPAHWJVTD-UHFFFAOYSA-N
XLogP3.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromo-2-chlorophenyl)-3-methylthiourea
CID 2240581
N'-(4-bromo-2-chlorophenyl)-N,N-dimethylthiourea
CID 2731288
4-bromo-2-chloro-6-fluoro-N-methylaniline
CID 21161243
1-(4-Bromo-2-chloro-6-fluorophenyl)-3-methylurea
CID 21161250
1-(2-Bromo-6-chloro-4-fluorophenyl)-1-methylguanidine
CID 57046931
1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea
CID 86221900
1-(4-Bromo-2-chlorophenyl)-3-(2-fluorophenyl)thiourea
CID 2101112
1-(4-Bromo-2-chlorophenyl)-3-(2,4-difluorophenyl)thiourea
CID 17299782
1-(4-Bromo-2-chlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17299783
1-(2-Bromo-4,6-difluorophenyl)-3-(2-chlorophenyl)thiourea
CID 19679700
1-(4-Bromo-2-chlorophenyl)-3-(2-bromo-4,6-difluorophenyl)thiourea
CID 19679739
1-(2-Bromo-4,6-difluorophenyl)-3-methylthiourea
CID 19679745

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea (CID 107610828) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea is CNC(=S)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea?
The InChIKey is UTHJMYPAHWJVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFN2S/c1-12-8(14)13-7-5(9)2-4(11)3-6(7)10/h2-3H,1H3,(H2,12,13,14).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-methylthiourea has a molecular weight of 297.58 g/mol, XLogP of 3.16, 1 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-methylthiourea is sourced from PubChem (CID 107610828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).