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

C13H20N3S+ — CID 6929859

IUPAC3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCC[NH+]1CN=C(SCc2ccc(C)cc2)NC1
InChIInChI=1S/C13H19N3S/c1-3-16-9-14-13(15-10-16)17-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,14,15)/p+1
InChIKeyGBXARNVUVNJFCX-UHFFFAOYSA-O
MW250.39 g/mol
LogP1.01
Rot. Bonds3

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

3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6929859) has the molecular formula C13H20N3S+ and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6929859
Molecular FormulaC13H20N3S+
Molecular Weight250.39 g/mol
Exact Mass250.14
IUPAC Name3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCC[NH+]1CN=C(SCc2ccc(C)cc2)NC1
InChIInChI=1S/C13H19N3S/c1-3-16-9-14-13(15-10-16)17-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,14,15)/p+1
InChIKeyGBXARNVUVNJFCX-UHFFFAOYSA-O
XLogP1.01
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6929859) is 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is CC[NH+]1CN=C(SCc2ccc(C)cc2)NC1.
What is the InChIKey of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is GBXARNVUVNJFCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3S/c1-3-16-9-14-13(15-10-16)17-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,14,15)/p+1.
What are the key properties of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 250.39 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6929859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).