4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide

C15H14N2O3S3 — CID 135471899

IUPAC4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C15H14N2O3S3/c1-9-3-5-10(6-4-9)16-15(21)14-12(18)13-11(7-8-22-13)17(2)23(14,19)20/h3-8,18H,1-2H3,(H,16,21)
InChIKeyCPBWOESEAOCFJW-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.50
Rot. Bonds2

About 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide

4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (PubChem CID 135471899) has the molecular formula C15H14N2O3S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
PubChem CID135471899
Molecular FormulaC15H14N2O3S3
Molecular Weight366.49 g/mol
Exact Mass366.02
IUPAC Name4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C15H14N2O3S3/c1-9-3-5-10(6-4-9)16-15(21)14-12(18)13-11(7-8-22-13)17(2)23(14,19)20/h3-8,18H,1-2H3,(H,16,21)
InChIKeyCPBWOESEAOCFJW-UHFFFAOYSA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The IUPAC name of 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (CID 135471899) is 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.
What is the SMILES notation for 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The canonical SMILES for 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is Cc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1.
What is the InChIKey of 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The InChIKey is CPBWOESEAOCFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S3/c1-9-3-5-10(6-4-9)16-15(21)14-12(18)13-11(7-8-22-13)17(2)23(14,19)20/h3-8,18H,1-2H3,(H,16,21).
What are the key properties of 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide has a molecular weight of 366.49 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is sourced from PubChem (CID 135471899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).