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

C15H14N2O3S3 — CID 135476848

IUPAC4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCc1ccccc1NC(=S)C1=C(O)c2sccc2N(C)S1(=O)=O
InChIInChI=1S/C15H14N2O3S3/c1-9-5-3-4-6-10(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)
InChIKeyNGVXGDBREUOUDB-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.50
Rot. Bonds2

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

4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (PubChem CID 135476848) has the molecular formula C15H14N2O3S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
PubChem CID135476848
Molecular FormulaC15H14N2O3S3
Molecular Weight366.49 g/mol
Exact Mass366.02
IUPAC Name4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide
SMILESCc1ccccc1NC(=S)C1=C(O)c2sccc2N(C)S1(=O)=O
InChIInChI=1S/C15H14N2O3S3/c1-9-5-3-4-6-10(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)
InChIKeyNGVXGDBREUOUDB-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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Related Compounds

4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54682080
4-hydroxy-1,5,6-trimethyl-2,2-dioxo-N-phenylthieno[2,3-c]thiazine-3-carboxamide
CID 54687621
N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carbothioamide
CID 135447057
4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carbothioamide
CID 135471899
4-hydroxy-1-methyl-N-(4-methylphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54687031
N-(2,6-dimethylphenyl)-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54687554
4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carbothioamide
CID 135476807
4-hydroxy-2-methyl-N-(3-methylphenyl)-1,1-dioxothieno[2,3-e]thiazine-3-carboxamide
CID 54733913
N-(4-fluorophenyl)-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54687555
4-hydroxy-1-methyl-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-1H-2lambda6-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54687553
1-[(3-Fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-ol
CID 175687544
N-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1H-2lambda6-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54687603

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The IUPAC name of 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide (CID 135476848) is 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide.
What is the SMILES notation for 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The canonical SMILES for 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is Cc1ccccc1NC(=S)C1=C(O)c2sccc2N(C)S1(=O)=O.
What is the InChIKey of 4-hydroxy-1-methyl-N-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
The InChIKey is NGVXGDBREUOUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S3/c1-9-5-3-4-6-10(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-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide?
4-hydroxy-1-methyl-N-(2-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-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazine-3-carbothioamide is sourced from PubChem (CID 135476848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).