6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione

C9H8BrN3S2 — CID 686214

IUPAC6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione
SMILESS=C1NC(=S)NC(c2ccc(Br)cc2)N1
InChIInChI=1S/C9H8BrN3S2/c10-6-3-1-5(2-4-6)7-11-8(14)13-9(15)12-7/h1-4,7H,(H3,11,12,13,14,15)
InChIKeyDVTVSCYTPHXNCW-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.80
Rot. Bonds1

About 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione

6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione (PubChem CID 686214) has the molecular formula C9H8BrN3S2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione.

Molecular Properties

Compound Name6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione
PubChem CID686214
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione
SMILESS=C1NC(=S)NC(c2ccc(Br)cc2)N1
InChIInChI=1S/C9H8BrN3S2/c10-6-3-1-5(2-4-6)7-11-8(14)13-9(15)12-7/h1-4,7H,(H3,11,12,13,14,15)
InChIKeyDVTVSCYTPHXNCW-UHFFFAOYSA-N
XLogP1.80
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.80
H-Bond Donors ≤ 53
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 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione?
The IUPAC name of 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione (CID 686214) is 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione.
What is the SMILES notation for 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione?
The canonical SMILES for 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione is S=C1NC(=S)NC(c2ccc(Br)cc2)N1.
What is the InChIKey of 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione?
The InChIKey is DVTVSCYTPHXNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c10-6-3-1-5(2-4-6)7-11-8(14)13-9(15)12-7/h1-4,7H,(H3,11,12,13,14,15).
What are the key properties of 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione?
6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione has a molecular weight of 302.22 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1,3,5-triazinane-2,4-dithione is sourced from PubChem (CID 686214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).