3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C13H19N3S — CID 2806734

IUPAC3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=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)
InChIKeyGBXARNVUVNJFCX-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.42
Rot. Bonds3

About 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806734) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806734
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=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)
InChIKeyGBXARNVUVNJFCX-UHFFFAOYSA-N
XLogP2.42
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
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2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
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benzyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 3700772
2-(Benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
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Pseudourea, 2-benzyl-1,3-dibutyl-2-thio-, hydrochloride
CID 203303
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
1-(2-Benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
2-Benzyl-1-cyclohexyl-3-methyl-isothiourea
CID 546141
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806733
2-Benzylsulfanyl-4,5-dihydro-1H-imidazole
CID 409780
5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 2806607

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2806734) is 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is CCN1CN=C(SCc2ccc(C)cc2)NC1.
What is the InChIKey of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is GBXARNVUVNJFCX-UHFFFAOYSA-N. 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).
What are the key properties of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 249.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).