N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide

C17H13F3N6O2S3 — CID 3000332

IUPACN-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESC=CNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NC=C)c1=S
InChIInChI=1S/C17H13F3N6O2S3/c1-3-21-14(29)25-12(27)11(24-26(16(25)31)15(30)22-4-2)9-7-5-6-8-10(9)23-13(28)17(18,19)20/h3-8H,1-2H2,(H,21,29)(H,22,30)(H,23,28)
InChIKeyFFLNCWNLBCUZJK-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.67
Rot. Bonds4

About N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide

N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 3000332) has the molecular formula C17H13F3N6O2S3 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID3000332
Molecular FormulaC17H13F3N6O2S3
Molecular Weight486.53 g/mol
Exact Mass486.02
IUPAC NameN-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESC=CNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NC=C)c1=S
InChIInChI=1S/C17H13F3N6O2S3/c1-3-21-14(29)25-12(27)11(24-26(16(25)31)15(30)22-4-2)9-7-5-6-8-10(9)23-13(28)17(18,19)20/h3-8H,1-2H2,(H,21,29)(H,22,30)(H,23,28)
InChIKeyFFLNCWNLBCUZJK-UHFFFAOYSA-N
XLogP2.67
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide (CID 3000332) is N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide is C=CNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NC=C)c1=S.
What is the InChIKey of N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is FFLNCWNLBCUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2S3/c1-3-21-14(29)25-12(27)11(24-26(16(25)31)15(30)22-4-2)9-7-5-6-8-10(9)23-13(28)17(18,19)20/h3-8H,1-2H2,(H,21,29)(H,22,30)(H,23,28).
What are the key properties of N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 486.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3000332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).