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

C18H15ClN4O2S2 — CID 155537116

IUPAC3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)n2)c1
InChIInChI=1S/C18H15ClN4O2S2/c19-14-6-4-11(5-7-14)9-26-17-21-16(25)22-18(23-17)27-10-12-2-1-3-13(8-12)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25)
InChIKeyQAABXKHKJDTRSD-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.50
Rot. Bonds7

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

3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide (PubChem CID 155537116) has the molecular formula C18H15ClN4O2S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
PubChem CID155537116
Molecular FormulaC18H15ClN4O2S2
Molecular Weight418.93 g/mol
Exact Mass418.03
IUPAC Name3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)n2)c1
InChIInChI=1S/C18H15ClN4O2S2/c19-14-6-4-11(5-7-14)9-26-17-21-16(25)22-18(23-17)27-10-12-2-1-3-13(8-12)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25)
InChIKeyQAABXKHKJDTRSD-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

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

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Related Compounds

Benzamide, 4-chloro-N-(4,5-dihydro-2-thiazolyl)-
CID 924611
4-chloro-N-[(2Z)-4-oxo-3,4-dihydro-2H-1,3-benzothiazin-2-ylidene]benzamide
CID 738863
6-amino-2-[(4-chlorobenzyl)sulfanyl]-5-phenyl-4(3H)-pyrimidinone
CID 135431420
methyl N,N'-bis(4-chlorobenzoyl)carbamimidothioate
CID 44443238
3-[[4-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]benzamide
CID 155511964
3-[[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide
CID 155531933
1-(4-Chloro-benzoyl)-2-[N-(4-chloro-benzoyl)-N'-ethyl-carbamimidoylsulfanylmethyl]-3-ethyl-isothiourea
CID 369170
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-chlorophenyl)ethanone
CID 58189443
ethyl N'-[(4-chlorophenyl)methyl]-N-[2-fluoro-5-(trifluoromethyl)benzoyl]carbamimidothioate
CID 68017429
4-chloro-N-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]benzamide
CID 135441321
methyl N'-(4-chlorobenzoyl)-N-(4-methylbenzoyl)carbamimidothioate
CID 135052332
methyl N'-benzoyl-N-(4-chlorobenzoyl)carbamimidothioate
CID 135052449

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide (CID 155537116) is 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide is NC(=O)c1cccc(CSc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)n2)c1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
The InChIKey is QAABXKHKJDTRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S2/c19-14-6-4-11(5-7-14)9-26-17-21-16(25)22-18(23-17)27-10-12-2-1-3-13(8-12)15(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22,23,25).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide?
3-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-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-[[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-4-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 155537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).