[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate

C23H27ClF3N5S2 — CID 138574591

IUPAC[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1cc(C(F)(F)F)ccc1CSC1=NCN(CCc2ccccc2Cl)CN1
InChIInChI=1S/C23H27ClF3N5S2/c1-28-21(29-2)33-13-18-11-19(23(25,26)27)8-7-17(18)12-34-22-30-14-32(15-31-22)10-9-16-5-3-4-6-20(16)24/h3-8,11H,9-10,12-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyGONIIHQOCUYEGJ-UHFFFAOYSA-N
MW530.09 g/mol
LogP5.45
Rot. Bonds7

About [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate

[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate (PubChem CID 138574591) has the molecular formula C23H27ClF3N5S2 and a molecular weight of 530.09 g/mol. Its IUPAC name is [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
PubChem CID138574591
Molecular FormulaC23H27ClF3N5S2
Molecular Weight530.09 g/mol
Exact Mass529.13
IUPAC Name[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1cc(C(F)(F)F)ccc1CSC1=NCN(CCc2ccccc2Cl)CN1
InChIInChI=1S/C23H27ClF3N5S2/c1-28-21(29-2)33-13-18-11-19(23(25,26)27)8-7-17(18)12-34-22-30-14-32(15-31-22)10-9-16-5-3-4-6-20(16)24/h3-8,11H,9-10,12-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyGONIIHQOCUYEGJ-UHFFFAOYSA-N
XLogP5.45
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate (CID 138574591) is [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1cc(C(F)(F)F)ccc1CSC1=NCN(CCc2ccccc2Cl)CN1.
What is the InChIKey of [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is GONIIHQOCUYEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N5S2/c1-28-21(29-2)33-13-18-11-19(23(25,26)27)8-7-17(18)12-34-22-30-14-32(15-31-22)10-9-16-5-3-4-6-20(16)24/h3-8,11H,9-10,12-15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate?
[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 530.09 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-5-(trifluoromethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 138574591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).