1-(4-bromophenyl)-3-(2-phenylethyl)thiourea

C15H15BrN2S — CID 805738

IUPAC1-(4-bromophenyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)
InChIKeyYZSQKACOUOYKMQ-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea

1-(4-bromophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 805738) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-phenylethyl)thiourea
PubChem CID805738
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name1-(4-bromophenyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)
InChIKeyYZSQKACOUOYKMQ-UHFFFAOYSA-N
XLogP3.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 53.98
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 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea (CID 805738) is 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is YZSQKACOUOYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19).
What are the key properties of 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea?
1-(4-bromophenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 335.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 805738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).