1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea

C11H13BrClFN2S — CID 107610834

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H13BrClFN2S/c1-6(2)5-15-11(17)16-10-8(12)3-7(14)4-9(10)13/h3-4,6H,5H2,1-2H3,(H2,15,16,17)
InChIKeyIUAOEHHMGXXLJT-UHFFFAOYSA-N
MW339.66 g/mol
LogP4.18
Rot. Bonds3

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

1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea (PubChem CID 107610834) has the molecular formula C11H13BrClFN2S and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea
PubChem CID107610834
Molecular FormulaC11H13BrClFN2S
Molecular Weight339.66 g/mol
Exact Mass337.97
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H13BrClFN2S/c1-6(2)5-15-11(17)16-10-8(12)3-7(14)4-9(10)13/h3-4,6H,5H2,1-2H3,(H2,15,16,17)
InChIKeyIUAOEHHMGXXLJT-UHFFFAOYSA-N
XLogP4.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.66
LogP ≤ 54.18
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

2-(2-bromo-6-chloro-4-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 107611469
(2R)-2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-4-methylpentanamide
CID 107611929
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 103773082
1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea
CID 107610827
2-bromo-6-chloro-N-(2,6-dimethylheptan-4-yl)-4-fluoroaniline
CID 107610149
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 115662463
2-bromo-6-chloro-N-(1,1-difluoropropan-2-yl)-4-fluoroaniline
CID 107610495
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
N-(2-bromo-6-chloro-4-fluorophenyl)-4-oxopentanamide
CID 107612048

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea (CID 107610834) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is IUAOEHHMGXXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFN2S/c1-6(2)5-15-11(17)16-10-8(12)3-7(14)4-9(10)13/h3-4,6H,5H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 339.66 g/mol, XLogP of 4.18, 3 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-(2-methylpropyl)thiourea is sourced from PubChem (CID 107610834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).