3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione

C15H12BrN3S — CID 759169

IUPAC3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
SMILESS=C1NC(c2ccccc2)=NCN1c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3S/c16-12-6-8-13(9-7-12)19-10-17-14(18-15(19)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,20)
InChIKeyYDFYWPBKXIXYRB-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.55
Rot. Bonds2

About 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione

3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione (PubChem CID 759169) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
PubChem CID759169
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
SMILESS=C1NC(c2ccccc2)=NCN1c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3S/c16-12-6-8-13(9-7-12)19-10-17-14(18-15(19)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,20)
InChIKeyYDFYWPBKXIXYRB-UHFFFAOYSA-N
XLogP3.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-2-phenylquinazoline-4(3H)-thione
CID 921583
1-(4-Bromophenyl)-3-(3-phenylpropyl)thiourea
CID 19650086
N-[(Z)-amino(phenyl)methylidene]-N'-phenylthiourea
CID 9581708
1-(4-Bromophenyl)-3-(2-methylphenyl)thiourea
CID 976434
1-(4-Bromophenyl)-3-(4-methylphenyl)thiourea
CID 977048
1-(4-Bromophenyl)-3-(3-methylphenyl)thiourea
CID 977124
3,4-bis(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 984206
1-(4-Bromo-phenyl)-6-phenyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine
CID 12148065
1-(4-Bromophenyl)-3-(2-phenylethyl)thiourea
CID 805738
3-(4-Methylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
CID 763786
3,6-Diphenyl-3,4-dihydro-1H-[1,3,5]triazine-2-thione
CID 2134320
1-Benzyl-3-(4-bromophenyl)thiourea
CID 723785

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione?
The IUPAC name of 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione (CID 759169) is 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione.
What is the SMILES notation for 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione?
The canonical SMILES for 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione is S=C1NC(c2ccccc2)=NCN1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione?
The InChIKey is YDFYWPBKXIXYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c16-12-6-8-13(9-7-12)19-10-17-14(18-15(19)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,20).
What are the key properties of 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione?
3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione has a molecular weight of 346.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione is sourced from PubChem (CID 759169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).