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

C18H15ClN4O2S2 — CID 155511964

IUPAC3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2nc(SCc3cccc(Cl)c3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H15ClN4O2S2/c19-14-6-2-4-12(8-14)10-27-18-22-16(25)21-17(23-18)26-9-11-3-1-5-13(7-11)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25)
InChIKeyAYWYDNNYJDVJDB-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.50
Rot. Bonds7

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

3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide (PubChem CID 155511964) has the molecular formula C18H15ClN4O2S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide
PubChem CID155511964
Molecular FormulaC18H15ClN4O2S2
Molecular Weight418.93 g/mol
Exact Mass418.03
IUPAC Name3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2nc(SCc3cccc(Cl)c3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H15ClN4O2S2/c19-14-6-2-4-12(8-14)10-27-18-22-16(25)21-17(23-18)26-9-11-3-1-5-13(7-11)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25)
InChIKeyAYWYDNNYJDVJDB-UHFFFAOYSA-N
XLogP3.50
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide (CID 155511964) is 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide is NC(=O)c1cccc(CSc2nc(SCc3cccc(Cl)c3)nc(=O)[nH]2)c1.
What is the InChIKey of 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is AYWYDNNYJDVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S2/c19-14-6-2-4-12(8-14)10-27-18-22-16(25)21-17(23-18)26-9-11-3-1-5-13(7-11)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25).
What are the key properties of 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide?
3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 418.93 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 155511964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).