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

C17H18FN3S — CID 129312633

IUPAC6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1cccc(CN2CN=C(SCc3ccccc3)NC2)c1
InChIInChI=1S/C17H18FN3S/c18-16-8-4-7-15(9-16)10-21-12-19-17(20-13-21)22-11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,19,20)
InChIKeyCZDGNJCFMQDLHM-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.44
Rot. Bonds4

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

6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 129312633) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID129312633
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1cccc(CN2CN=C(SCc3ccccc3)NC2)c1
InChIInChI=1S/C17H18FN3S/c18-16-8-4-7-15(9-16)10-21-12-19-17(20-13-21)22-11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,19,20)
InChIKeyCZDGNJCFMQDLHM-UHFFFAOYSA-N
XLogP3.44
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.44
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
Pseudourea, 1,3-dibenzyl-2-methyl-2-thio-, hydriodide
CID 203825
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
ethyl N-benzyl-N'-methylcarbamimidothioate
CID 44390482
propyl N-benzyl-N'-methylcarbamimidothioate
CID 44390483
N-benzyl-N-[(4-fluorophenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 45927237
S-methyl-N,N'-dibenzylisothiourea
CID 203826

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 129312633) is 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1cccc(CN2CN=C(SCc3ccccc3)NC2)c1.
What is the InChIKey of 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is CZDGNJCFMQDLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3S/c18-16-8-4-7-15(9-16)10-21-12-19-17(20-13-21)22-11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,19,20).
What are the key properties of 6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 315.42 g/mol, XLogP of 3.44, 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-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 129312633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).