2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide

C19H17F3N6O2S3 — CID 3854904

IUPAC2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESC=CCNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NCC=C)c1=S
InChIInChI=1S/C19H17F3N6O2S3/c1-3-9-23-16(31)27-14(29)13(26-28(18(27)33)17(32)24-10-4-2)11-7-5-6-8-12(11)25-15(30)19(20,21)22/h3-8H,1-2,9-10H2,(H,23,31)(H,24,32)(H,25,30)
InChIKeyPCANEFVQVFCLIV-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.76
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide (PubChem CID 3854904) has the molecular formula C19H17F3N6O2S3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
PubChem CID3854904
Molecular FormulaC19H17F3N6O2S3
Molecular Weight514.58 g/mol
Exact Mass514.05
IUPAC Name2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESC=CCNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NCC=C)c1=S
InChIInChI=1S/C19H17F3N6O2S3/c1-3-9-23-16(31)27-14(29)13(26-28(18(27)33)17(32)24-10-4-2)11-7-5-6-8-12(11)25-15(30)19(20,21)22/h3-8H,1-2,9-10H2,(H,23,31)(H,24,32)(H,25,30)
InChIKeyPCANEFVQVFCLIV-UHFFFAOYSA-N
XLogP2.76
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide (CID 3854904) is 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide is C=CCNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NCC=C)c1=S.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
The InChIKey is PCANEFVQVFCLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S3/c1-3-9-23-16(31)27-14(29)13(26-28(18(27)33)17(32)24-10-4-2)11-7-5-6-8-12(11)25-15(30)19(20,21)22/h3-8H,1-2,9-10H2,(H,23,31)(H,24,32)(H,25,30).
What are the key properties of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide has a molecular weight of 514.58 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide is sourced from PubChem (CID 3854904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).