2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide

C16H15N3O3S3 — CID 17253827

IUPAC2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C
InChIInChI=1S/C16H15N3O3S3/c1-19-13(16(20)17-11-6-3-4-7-14(11)23-2)10-12(18-25(19,21)22)15-8-5-9-24-15/h3-10H,1-2H3,(H,17,20)
InChIKeyXTUKGMDCHUPUIN-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide

2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide (PubChem CID 17253827) has the molecular formula C16H15N3O3S3 and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
PubChem CID17253827
Molecular FormulaC16H15N3O3S3
Molecular Weight393.52 g/mol
Exact Mass393.03
IUPAC Name2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C
InChIInChI=1S/C16H15N3O3S3/c1-19-13(16(20)17-11-6-3-4-7-14(11)23-2)10-12(18-25(19,21)22)15-8-5-9-24-15/h3-10H,1-2H3,(H,17,20)
InChIKeyXTUKGMDCHUPUIN-UHFFFAOYSA-N
XLogP2.97
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide (CID 17253827) is 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide is CSc1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C.
What is the InChIKey of 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is XTUKGMDCHUPUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S3/c1-19-13(16(20)17-11-6-3-4-7-14(11)23-2)10-12(18-25(19,21)22)15-8-5-9-24-15/h3-10H,1-2H3,(H,17,20).
What are the key properties of 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylsulfanylphenyl)-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 17253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).