1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea

C13H10BrClN2S — CID 976359

IUPAC1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H10BrClN2S/c14-9-4-6-11(7-5-9)16-13(18)17-12-3-1-2-10(15)8-12/h1-8H,(H2,16,17,18)
InChIKeyYVTLIGAOIFOPRW-UHFFFAOYSA-N
MW341.66 g/mol
LogP4.91
Rot. Bonds2

About 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea

1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea (PubChem CID 976359) has the molecular formula C13H10BrClN2S and a molecular weight of 341.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea
PubChem CID976359
Molecular FormulaC13H10BrClN2S
Molecular Weight341.66 g/mol
Exact Mass339.94
IUPAC Name1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H10BrClN2S/c14-9-4-6-11(7-5-9)16-13(18)17-12-3-1-2-10(15)8-12/h1-8H,(H2,16,17,18)
InChIKeyYVTLIGAOIFOPRW-UHFFFAOYSA-N
XLogP4.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.66
LogP ≤ 54.91
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-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea (CID 976359) is 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea is S=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea?
The InChIKey is YVTLIGAOIFOPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2S/c14-9-4-6-11(7-5-9)16-13(18)17-12-3-1-2-10(15)8-12/h1-8H,(H2,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea?
1-(4-bromophenyl)-3-(3-chlorophenyl)thiourea has a molecular weight of 341.66 g/mol, XLogP of 4.91, 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-(3-chlorophenyl)thiourea is sourced from PubChem (CID 976359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).