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

C19H15BrN2OS — CID 2621118

IUPAC1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccccc1Br
InChIInChI=1S/C19H15BrN2OS/c20-17-8-4-5-9-18(17)22-19(24)21-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13H,(H2,21,22,24)
InChIKeyGJGJOASVBKNWML-UHFFFAOYSA-N
MW399.31 g/mol
LogP6.05
Rot. Bonds4

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

1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 2621118) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
PubChem CID2621118
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC Name1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccccc1Br
InChIInChI=1S/C19H15BrN2OS/c20-17-8-4-5-9-18(17)22-19(24)21-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13H,(H2,21,22,24)
InChIKeyGJGJOASVBKNWML-UHFFFAOYSA-N
XLogP6.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea (CID 2621118) is 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea is S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is GJGJOASVBKNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2OS/c20-17-8-4-5-9-18(17)22-19(24)21-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13H,(H2,21,22,24).
What are the key properties of 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea?
1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 399.31 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 2621118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).