2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide

C16H12F3N3OS2 — CID 142420165

IUPAC2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
SMILESC=S1N=C(c2cccs2)C=C(C(=O)Nc2cc(F)c(F)c(F)c2)N1C
InChIInChI=1S/C16H12F3N3OS2/c1-22-13(8-12(21-25(22)2)14-4-3-5-24-14)16(23)20-9-6-10(17)15(19)11(18)7-9/h3-8H,2H2,1H3,(H,20,23)
InChIKeyUZYGIXCQQDZOJR-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.95
Rot. Bonds3

About 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide

2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide (PubChem CID 142420165) has the molecular formula C16H12F3N3OS2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
PubChem CID142420165
Molecular FormulaC16H12F3N3OS2
Molecular Weight383.42 g/mol
Exact Mass383.04
IUPAC Name2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
SMILESC=S1N=C(c2cccs2)C=C(C(=O)Nc2cc(F)c(F)c(F)c2)N1C
InChIInChI=1S/C16H12F3N3OS2/c1-22-13(8-12(21-25(22)2)14-4-3-5-24-14)16(23)20-9-6-10(17)15(19)11(18)7-9/h3-8H,2H2,1H3,(H,20,23)
InChIKeyUZYGIXCQQDZOJR-UHFFFAOYSA-N
XLogP3.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide (CID 142420165) is 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide is C=S1N=C(c2cccs2)C=C(C(=O)Nc2cc(F)c(F)c(F)c2)N1C.
What is the InChIKey of 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is UZYGIXCQQDZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS2/c1-22-13(8-12(21-25(22)2)14-4-3-5-24-14)16(23)20-9-6-10(17)15(19)11(18)7-9/h3-8H,2H2,1H3,(H,20,23).
What are the key properties of 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylidene-5-thiophen-2-yl-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 142420165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).