(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C13H16N2O2S2 — CID 41064708

IUPAC(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCCN1C(=S)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H16N2O2S2/c1-2-14-11-8-19(16,17)9-12(11)15(13(14)18)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyRKPBBOOYFDHFRK-RYUDHWBXSA-N
MW296.42 g/mol
LogP1.28
Rot. Bonds2

About (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 41064708) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID41064708
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCCN1C(=S)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H16N2O2S2/c1-2-14-11-8-19(16,17)9-12(11)15(13(14)18)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyRKPBBOOYFDHFRK-RYUDHWBXSA-N
XLogP1.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 40921718
(3aS,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6553797
(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2945564
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064071
2-[(3aR,6aR)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
CID 41064475
2-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
CID 41064476
(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1236564
5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2941826
(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064162
(3aS,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064161

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 41064708) is (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is CCN1C(=S)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is RKPBBOOYFDHFRK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-2-14-11-8-19(16,17)9-12(11)15(13(14)18)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 296.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 41064708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).