4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide

C14H12N2O3S3 — CID 135476807

IUPAC4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O
InChIInChI=1S/C14H12N2O3S3/c1-16-10-7-8-21-12(10)11(17)13(22(16,18)19)14(20)15-9-5-3-2-4-6-9/h2-8,17H,1H3,(H,15,20)
InChIKeySAANTESRMVIJGI-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.19
Rot. Bonds2

About 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide

4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide (PubChem CID 135476807) has the molecular formula C14H12N2O3S3 and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide
PubChem CID135476807
Molecular FormulaC14H12N2O3S3
Molecular Weight352.46 g/mol
Exact Mass352.00
IUPAC Name4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide
SMILESCN1c2ccsc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O
InChIInChI=1S/C14H12N2O3S3/c1-16-10-7-8-21-12(10)11(17)13(22(16,18)19)14(20)15-9-5-3-2-4-6-9/h2-8,17H,1H3,(H,15,20)
InChIKeySAANTESRMVIJGI-UHFFFAOYSA-N
XLogP3.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.19
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
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-(2-methylphenyl)-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carbothioamide
CID 135476848
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-(3-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxothieno[3,2-c]thiazine-3-carboxamide
CID 54686577
4-hydroxy-2-methyl-1,1-dioxo-N-phenylthieno[2,3-e]thiazine-3-carboxamide
CID 54694115
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
N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carboxamide
CID 54685593
1-Benzyl-2,2-dioxothieno[3,2-c]thiazin-4-ol
CID 134716026
N-(4-chlorophenyl)-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-3-carbothioamide
CID 135531971
2-(4-Methylsulfonylanilino)-1-thiophen-2-ylethanol
CID 60898378

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide?
The IUPAC name of 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide (CID 135476807) is 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide.
What is the SMILES notation for 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide?
The canonical SMILES for 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide is CN1c2ccsc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O.
What is the InChIKey of 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide?
The InChIKey is SAANTESRMVIJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S3/c1-16-10-7-8-21-12(10)11(17)13(22(16,18)19)14(20)15-9-5-3-2-4-6-9/h2-8,17H,1H3,(H,15,20).
What are the key properties of 4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide?
4-hydroxy-1-methyl-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide has a molecular weight of 352.46 g/mol, XLogP of 3.19, 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-2,2-dioxo-N-phenylthieno[3,2-c]thiazine-3-carbothioamide is sourced from PubChem (CID 135476807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).