4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one

C18H17N3O2S2 — CID 54768946

IUPAC4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-23-15-9-7-14(8-10-15)12-25-18-20-16(22)19-17(21-18)24-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,21,22)
InChIKeyPQSVPQAETLKNBZ-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.76
Rot. Bonds7

About 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one

4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 54768946) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID54768946
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-23-15-9-7-14(8-10-15)12-25-18-20-16(22)19-17(21-18)24-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,21,22)
InChIKeyPQSVPQAETLKNBZ-UHFFFAOYSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 54768946) is 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is COc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1.
What is the InChIKey of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is PQSVPQAETLKNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-23-15-9-7-14(8-10-15)12-25-18-20-16(22)19-17(21-18)24-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,21,22).
What are the key properties of 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 371.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 54768946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).