3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride

C17H19ClN3S- — CID 45108833

IUPAC3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
SMILES[Cl-].c1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1
InChIInChI=1S/C17H19N3S.ClH/c1-3-7-15(8-4-1)11-20-13-18-17(19-14-20)21-12-16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H/p-1
InChIKeyMWMLAVCFYBJLRP-UHFFFAOYSA-M
MW332.88 g/mol
LogP0.30
Rot. Bonds4

About 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride

3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108833) has the molecular formula C17H19ClN3S- and a molecular weight of 332.88 g/mol. Its IUPAC name is 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108833
Molecular FormulaC17H19ClN3S-
Molecular Weight332.88 g/mol
Exact Mass332.10
IUPAC Name3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
SMILES[Cl-].c1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1
InChIInChI=1S/C17H19N3S.ClH/c1-3-7-15(8-4-1)11-20-13-18-17(19-14-20)21-12-16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H/p-1
InChIKeyMWMLAVCFYBJLRP-UHFFFAOYSA-M
XLogP0.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
Pseudourea, 2-(2-(dibenzylamino)ethyl)-2-thio-, dihydrochloride
CID 113986
Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride?
The IUPAC name of 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108833) is 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride is [Cl-].c1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1.
What is the InChIKey of 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride?
The InChIKey is MWMLAVCFYBJLRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3S.ClH/c1-3-7-15(8-4-1)11-20-13-18-17(19-14-20)21-12-16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H/p-1.
What are the key properties of 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride?
3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 332.88 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride is sourced from PubChem (CID 45108833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).