(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

C14H18N2O2S3 — CID 51414997

IUPAC(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCN(C)c1cccc(N2C(=S)S[C@H]3CS(=O)(=O)C[C@@]32C)c1
InChIInChI=1S/C14H18N2O2S3/c1-14-9-21(17,18)8-12(14)20-13(19)16(14)11-6-4-5-10(7-11)15(2)3/h4-7,12H,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyMFXZNEBLSYHVNK-JSGCOSHPSA-N
MW342.51 g/mol
LogP2.15
Rot. Bonds2

About (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 51414997) has the molecular formula C14H18N2O2S3 and a molecular weight of 342.51 g/mol. Its IUPAC name is (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID51414997
Molecular FormulaC14H18N2O2S3
Molecular Weight342.51 g/mol
Exact Mass342.05
IUPAC Name(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCN(C)c1cccc(N2C(=S)S[C@H]3CS(=O)(=O)C[C@@]32C)c1
InChIInChI=1S/C14H18N2O2S3/c1-14-9-21(17,18)8-12(14)20-13(19)16(14)11-6-4-5-10(7-11)15(2)3/h4-7,12H,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyMFXZNEBLSYHVNK-JSGCOSHPSA-N
XLogP2.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 51414997) is (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is CN(C)c1cccc(N2C(=S)S[C@H]3CS(=O)(=O)C[C@@]32C)c1.
What is the InChIKey of (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is MFXZNEBLSYHVNK-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18N2O2S3/c1-14-9-21(17,18)8-12(14)20-13(19)16(14)11-6-4-5-10(7-11)15(2)3/h4-7,12H,8-9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 342.51 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 51414997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).