1-(4-bromophenyl)-3-phenylthiourea

C13H11BrN2S — CID 681388

IUPAC1-(4-bromophenyl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)
InChIKeyKJHGRSFROPLPID-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.26
Rot. Bonds2

About 1-(4-bromophenyl)-3-phenylthiourea

1-(4-bromophenyl)-3-phenylthiourea (PubChem CID 681388) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-phenylthiourea
PubChem CID681388
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC Name1-(4-bromophenyl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)
InChIKeyKJHGRSFROPLPID-UHFFFAOYSA-N
XLogP4.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-phenylthiourea?
The IUPAC name of 1-(4-bromophenyl)-3-phenylthiourea (CID 681388) is 1-(4-bromophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-phenylthiourea?
The InChIKey is KJHGRSFROPLPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17).
What are the key properties of 1-(4-bromophenyl)-3-phenylthiourea?
1-(4-bromophenyl)-3-phenylthiourea has a molecular weight of 307.22 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-phenylthiourea is sourced from PubChem (CID 681388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).