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

C13H20ClN3S — CID 2806733

IUPAC3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCCN1CN=C(SCc2ccc(C)cc2)NC1.Cl
InChIInChI=1S/C13H19N3S.ClH/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);1H
InChIKeyTZELFEAVKHKUJD-UHFFFAOYSA-N
MW285.84 g/mol
LogP2.85
Rot. Bonds3

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

3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 2806733) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.

Molecular Properties

Compound Name3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID2806733
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCCN1CN=C(SCc2ccc(C)cc2)NC1.Cl
InChIInChI=1S/C13H19N3S.ClH/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);1H
InChIKeyTZELFEAVKHKUJD-UHFFFAOYSA-N
XLogP2.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
2-(Benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
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2-benzylsulfanyl-4,5-dihydro-1H-imidazole Hydrochloride
CID 2806593
2-Benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium;chloride
CID 2806602
Pseudourea, 2-benzyl-1-cyclohexyl-3-isopropyl-2-thio-, hydrochloride
CID 203293
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
5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 2806607
2-{[(4-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole hydrochloride
CID 2806592
2-(4-Benzylsulfanyl-3,6-dihydro-2H-[1,3,5]triazin-1-YL)-ethanol
CID 741680
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806734

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The IUPAC name of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (CID 2806733) is 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
What is the SMILES notation for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The canonical SMILES for 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is CCN1CN=C(SCc2ccc(C)cc2)NC1.Cl.
What is the InChIKey of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The InChIKey is TZELFEAVKHKUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S.ClH/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);1H.
What are the key properties of 3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 285.84 g/mol, XLogP of 2.85, 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;hydrochloride is sourced from PubChem (CID 2806733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).