6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C12H17BrN3S+ — CID 6929867

IUPAC6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCC[NH+]1CN=C(SCc2ccc(Br)cc2)NC1
InChIInChI=1S/C12H16BrN3S/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1
InChIKeyPWEGALMGXUMFLR-UHFFFAOYSA-O
MW315.26 g/mol
LogP1.46
Rot. Bonds3

About 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6929867) has the molecular formula C12H17BrN3S+ and a molecular weight of 315.26 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6929867
Molecular FormulaC12H17BrN3S+
Molecular Weight315.26 g/mol
Exact Mass314.03
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCC[NH+]1CN=C(SCc2ccc(Br)cc2)NC1
InChIInChI=1S/C12H16BrN3S/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1
InChIKeyPWEGALMGXUMFLR-UHFFFAOYSA-O
XLogP1.46
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6929867) is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is CC[NH+]1CN=C(SCc2ccc(Br)cc2)NC1.
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is PWEGALMGXUMFLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16BrN3S/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1.
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 315.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6929867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).