(3-bromo-5-chlorophenyl)thiourea

C7H6BrClN2S — CID 131211224

IUPAC(3-bromo-5-chlorophenyl)thiourea
SMILESNC(=S)Nc1cc(Cl)cc(Br)c1
InChIInChI=1S/C7H6BrClN2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKeySLSQEPIFOOXLAD-UHFFFAOYSA-N
MW265.56 g/mol
LogP2.76
Rot. Bonds1

About (3-bromo-5-chlorophenyl)thiourea

(3-bromo-5-chlorophenyl)thiourea (PubChem CID 131211224) has the molecular formula C7H6BrClN2S and a molecular weight of 265.56 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)thiourea.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)thiourea
PubChem CID131211224
Molecular FormulaC7H6BrClN2S
Molecular Weight265.56 g/mol
Exact Mass263.91
IUPAC Name(3-bromo-5-chlorophenyl)thiourea
SMILESNC(=S)Nc1cc(Cl)cc(Br)c1
InChIInChI=1S/C7H6BrClN2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKeySLSQEPIFOOXLAD-UHFFFAOYSA-N
XLogP2.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.56
LogP ≤ 52.76
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 (3-bromo-5-chlorophenyl)thiourea?
The IUPAC name of (3-bromo-5-chlorophenyl)thiourea (CID 131211224) is (3-bromo-5-chlorophenyl)thiourea.
What is the SMILES notation for (3-bromo-5-chlorophenyl)thiourea?
The canonical SMILES for (3-bromo-5-chlorophenyl)thiourea is NC(=S)Nc1cc(Cl)cc(Br)c1.
What is the InChIKey of (3-bromo-5-chlorophenyl)thiourea?
The InChIKey is SLSQEPIFOOXLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClN2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12).
What are the key properties of (3-bromo-5-chlorophenyl)thiourea?
(3-bromo-5-chlorophenyl)thiourea has a molecular weight of 265.56 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)thiourea is sourced from PubChem (CID 131211224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).