(2-bromo-5-chloro-3-fluorophenyl)thiourea

C7H5BrClFN2S — CID 166065749

IUPAC(2-bromo-5-chloro-3-fluorophenyl)thiourea
SMILESNC(=S)Nc1cc(Cl)cc(F)c1Br
InChIInChI=1S/C7H5BrClFN2S/c8-6-4(10)1-3(9)2-5(6)12-7(11)13/h1-2H,(H3,11,12,13)
InChIKeyWRUSVFGUDYCVIL-UHFFFAOYSA-N
MW283.55 g/mol
LogP2.90
Rot. Bonds1

About (2-bromo-5-chloro-3-fluorophenyl)thiourea

(2-bromo-5-chloro-3-fluorophenyl)thiourea (PubChem CID 166065749) has the molecular formula C7H5BrClFN2S and a molecular weight of 283.55 g/mol. Its IUPAC name is (2-bromo-5-chloro-3-fluorophenyl)thiourea.

Molecular Properties

Compound Name(2-bromo-5-chloro-3-fluorophenyl)thiourea
PubChem CID166065749
Molecular FormulaC7H5BrClFN2S
Molecular Weight283.55 g/mol
Exact Mass281.90
IUPAC Name(2-bromo-5-chloro-3-fluorophenyl)thiourea
SMILESNC(=S)Nc1cc(Cl)cc(F)c1Br
InChIInChI=1S/C7H5BrClFN2S/c8-6-4(10)1-3(9)2-5(6)12-7(11)13/h1-2H,(H3,11,12,13)
InChIKeyWRUSVFGUDYCVIL-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-chloro-3-fluorophenyl)thiourea?
The IUPAC name of (2-bromo-5-chloro-3-fluorophenyl)thiourea (CID 166065749) is (2-bromo-5-chloro-3-fluorophenyl)thiourea.
What is the SMILES notation for (2-bromo-5-chloro-3-fluorophenyl)thiourea?
The canonical SMILES for (2-bromo-5-chloro-3-fluorophenyl)thiourea is NC(=S)Nc1cc(Cl)cc(F)c1Br.
What is the InChIKey of (2-bromo-5-chloro-3-fluorophenyl)thiourea?
The InChIKey is WRUSVFGUDYCVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClFN2S/c8-6-4(10)1-3(9)2-5(6)12-7(11)13/h1-2H,(H3,11,12,13).
What are the key properties of (2-bromo-5-chloro-3-fluorophenyl)thiourea?
(2-bromo-5-chloro-3-fluorophenyl)thiourea has a molecular weight of 283.55 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-chloro-3-fluorophenyl)thiourea is sourced from PubChem (CID 166065749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).