1-phenyl-3-(2,4,6-tribromophenyl)thiourea

C13H9Br3N2S — CID 116507220

IUPAC1-phenyl-3-(2,4,6-tribromophenyl)thiourea
SMILESS=C(Nc1ccccc1)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H9Br3N2S/c14-8-6-10(15)12(11(16)7-8)18-13(19)17-9-4-2-1-3-5-9/h1-7H,(H2,17,18,19)
InChIKeyWEWAPLSMKNTFOE-UHFFFAOYSA-N
MW465.01 g/mol
LogP5.78
Rot. Bonds2

About 1-phenyl-3-(2,4,6-tribromophenyl)thiourea

1-phenyl-3-(2,4,6-tribromophenyl)thiourea (PubChem CID 116507220) has the molecular formula C13H9Br3N2S and a molecular weight of 465.01 g/mol. Its IUPAC name is 1-phenyl-3-(2,4,6-tribromophenyl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(2,4,6-tribromophenyl)thiourea
PubChem CID116507220
Molecular FormulaC13H9Br3N2S
Molecular Weight465.01 g/mol
Exact Mass461.80
IUPAC Name1-phenyl-3-(2,4,6-tribromophenyl)thiourea
SMILESS=C(Nc1ccccc1)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H9Br3N2S/c14-8-6-10(15)12(11(16)7-8)18-13(19)17-9-4-2-1-3-5-9/h1-7H,(H2,17,18,19)
InChIKeyWEWAPLSMKNTFOE-UHFFFAOYSA-N
XLogP5.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.01
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-6-chloro-4-fluorophenyl)-3-phenylthiourea
CID 107610827
1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
CID 19679788
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19679831
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
copper;bis(4-bromobenzoate);1,3-diphenylthiourea
CID 173358818
1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679834
1-(2,4-dibromo-6-methylphenyl)-3-phenylurea
CID 4558595
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,4,6-tribromophenyl)thiourea?
The IUPAC name of 1-phenyl-3-(2,4,6-tribromophenyl)thiourea (CID 116507220) is 1-phenyl-3-(2,4,6-tribromophenyl)thiourea.
What is the SMILES notation for 1-phenyl-3-(2,4,6-tribromophenyl)thiourea?
The canonical SMILES for 1-phenyl-3-(2,4,6-tribromophenyl)thiourea is S=C(Nc1ccccc1)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1-phenyl-3-(2,4,6-tribromophenyl)thiourea?
The InChIKey is WEWAPLSMKNTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3N2S/c14-8-6-10(15)12(11(16)7-8)18-13(19)17-9-4-2-1-3-5-9/h1-7H,(H2,17,18,19).
What are the key properties of 1-phenyl-3-(2,4,6-tribromophenyl)thiourea?
1-phenyl-3-(2,4,6-tribromophenyl)thiourea has a molecular weight of 465.01 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,4,6-tribromophenyl)thiourea is sourced from PubChem (CID 116507220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).