2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine

C11H10Cl3N3S — CID 4153147

IUPAC2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
SMILESCSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1
InChIInChI=1S/C11H10Cl3N3S/c1-18-10-16-8(7-5-3-2-4-6-7)15-9(17-10)11(12,13)14/h2-6,9H,1H3,(H,15,16,17)
InChIKeyCQHSLGJCWYDJJW-UHFFFAOYSA-N
MW322.65 g/mol
LogP3.45
Rot. Bonds1

About 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine

2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 4153147) has the molecular formula C11H10Cl3N3S and a molecular weight of 322.65 g/mol. Its IUPAC name is 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
PubChem CID4153147
Molecular FormulaC11H10Cl3N3S
Molecular Weight322.65 g/mol
Exact Mass320.97
IUPAC Name2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
SMILESCSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1
InChIInChI=1S/C11H10Cl3N3S/c1-18-10-16-8(7-5-3-2-4-6-7)15-9(17-10)11(12,13)14/h2-6,9H,1H3,(H,15,16,17)
InChIKeyCQHSLGJCWYDJJW-UHFFFAOYSA-N
XLogP3.45
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methylphenyl)-6-methylsulfanyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine;hydrochloride
CID 16196030
4-Methylsulfanyl-6-phenyl-1,3,5-triazin-2-ol
CID 15961
methyl N-benzyl-N'-methylcarbamimidothioate
CID 44390464
4-methylsulfanyl-6-phenyl-1H-1,3,5-triazine-2-thione
CID 12571207
2-(4-Methylphenyl)-6-(methylthio)-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
CID 4396182
4-Chloro-2-(2-fluorophenyl)-5-isocyano-6-methylsulfanyl-1,4-dihydropyrimidine
CID 60071150
2-Phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine
CID 3090226
1,3,5-Triazine, 1,2-dihydro-4,6-diphenyl-2-(trichloromethyl)-
CID 3632742
N,N-dimethyl-N'-(2,2,2-trichloroethanimidoyl)benzenecarboximidamide
CID 11044555
2,4-Diphenyl-6-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
CID 12535288
2-(4-Methylphenyl)-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
CID 13901118
2-Tert-butyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
CID 13901120

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine (CID 4153147) is 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine is CSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1.
What is the InChIKey of 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is CQHSLGJCWYDJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3S/c1-18-10-16-8(7-5-3-2-4-6-7)15-9(17-10)11(12,13)14/h2-6,9H,1H3,(H,15,16,17).
What are the key properties of 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 322.65 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-phenyl-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 4153147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).