6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine

C17H17F2N3S — CID 129312561

IUPAC6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1F
InChIInChI=1S/C17H17F2N3S/c18-15-7-6-14(8-16(15)19)9-22-11-20-17(21-12-22)23-10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,21)
InChIKeyHPDIJBGVPUUHMC-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.57
Rot. Bonds4

About 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine

6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 129312561) has the molecular formula C17H17F2N3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID129312561
Molecular FormulaC17H17F2N3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1F
InChIInChI=1S/C17H17F2N3S/c18-15-7-6-14(8-16(15)19)9-22-11-20-17(21-12-22)23-10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,21)
InChIKeyHPDIJBGVPUUHMC-UHFFFAOYSA-N
XLogP3.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
(4R,5S)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 45273183
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
CID 203314
Pseudourea, 2-benzyl-1-methyl-3-(2-methylbenzyl)-2-thio-, hydrochloride
CID 203823
N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 2733074
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,6-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798155
propyl N-benzyl-N'-methylcarbamimidothioate
CID 44390483
S-methyl-N,N'-dibenzylisothiourea
CID 203826
2-Benzyliminohexahydro-1,3-thiazepine
CID 820129
3-Benzyl-6-(methylthio)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 2806874
4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
CID 2806876

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 129312561) is 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1F.
What is the InChIKey of 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is HPDIJBGVPUUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3S/c18-15-7-6-14(8-16(15)19)9-22-11-20-17(21-12-22)23-10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,21).
What are the key properties of 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 333.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 129312561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).