1-benzyl-3-(2-bromo-4-methylphenyl)thiourea

C15H15BrN2S — CID 3648811

IUPAC1-benzyl-3-(2-bromo-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2)c(Br)c1
InChIInChI=1S/C15H15BrN2S/c1-11-7-8-14(13(16)9-11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyKLWUJBOVKDEMAD-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.24
Rot. Bonds3

About 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea

1-benzyl-3-(2-bromo-4-methylphenyl)thiourea (PubChem CID 3648811) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-bromo-4-methylphenyl)thiourea
PubChem CID3648811
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name1-benzyl-3-(2-bromo-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2)c(Br)c1
InChIInChI=1S/C15H15BrN2S/c1-11-7-8-14(13(16)9-11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyKLWUJBOVKDEMAD-UHFFFAOYSA-N
XLogP4.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.24
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-benzyl-3-(2-bromo-4-methylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea (CID 3648811) is 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCc2ccccc2)c(Br)c1.
What is the InChIKey of 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea?
The InChIKey is KLWUJBOVKDEMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-11-7-8-14(13(16)9-11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea?
1-benzyl-3-(2-bromo-4-methylphenyl)thiourea has a molecular weight of 335.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-bromo-4-methylphenyl)thiourea is sourced from PubChem (CID 3648811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).