3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide

C18H15FN4O2S2 — CID 155531933

IUPAC3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2nc(SCc3ccccc3F)[nH]c(=O)n2)c1
InChIInChI=1S/C18H15FN4O2S2/c19-14-7-2-1-5-13(14)10-27-18-22-16(25)21-17(23-18)26-9-11-4-3-6-12(8-11)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25)
InChIKeyZKUHXMVPTSGWGW-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.99
Rot. Bonds7

About 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide

3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide (PubChem CID 155531933) has the molecular formula C18H15FN4O2S2 and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
PubChem CID155531933
Molecular FormulaC18H15FN4O2S2
Molecular Weight402.48 g/mol
Exact Mass402.06
IUPAC Name3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2nc(SCc3ccccc3F)[nH]c(=O)n2)c1
InChIInChI=1S/C18H15FN4O2S2/c19-14-7-2-1-5-13(14)10-27-18-22-16(25)21-17(23-18)26-9-11-4-3-6-12(8-11)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25)
InChIKeyZKUHXMVPTSGWGW-UHFFFAOYSA-N
XLogP2.99
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide (CID 155531933) is 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide is NC(=O)c1cccc(CSc2nc(SCc3ccccc3F)[nH]c(=O)n2)c1.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
The InChIKey is ZKUHXMVPTSGWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S2/c19-14-7-2-1-5-13(14)10-27-18-22-16(25)21-17(23-18)26-9-11-4-3-6-12(8-11)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25).
What are the key properties of 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide has a molecular weight of 402.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 155531933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).