(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

C13H16N2O2S2 — CID 2053233

IUPAC(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1cc(C)cc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C13H16N2O2S2/c1-8-3-9(2)5-10(4-8)14-13-15-11-6-19(16,17)7-12(11)18-13/h3-5,11-12H,6-7H2,1-2H3,(H,14,15)/t11-,12-/m1/s1
InChIKeyIIPIQHXJEBGQFD-VXGBXAGGSA-N
MW296.42 g/mol
LogP1.98
Rot. Bonds1

About (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 2053233) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID2053233
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1cc(C)cc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C13H16N2O2S2/c1-8-3-9(2)5-10(4-8)14-13-15-11-6-19(16,17)7-12(11)18-13/h3-5,11-12H,6-7H2,1-2H3,(H,14,15)/t11-,12-/m1/s1
InChIKeyIIPIQHXJEBGQFD-VXGBXAGGSA-N
XLogP1.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 2053233) is (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is Cc1cc(C)cc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1.
What is the InChIKey of (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is IIPIQHXJEBGQFD-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-3-9(2)5-10(4-8)14-13-15-11-6-19(16,17)7-12(11)18-13/h3-5,11-12H,6-7H2,1-2H3,(H,14,15)/t11-,12-/m1/s1.
What are the key properties of (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 296.42 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 2053233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).