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

C14H18N2O3S2 — CID 40921718

IUPAC(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCCN1C(=S)N(c2ccccc2OC)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H18N2O3S2/c1-3-15-11-8-21(17,18)9-12(11)16(14(15)20)10-6-4-5-7-13(10)19-2/h4-7,11-12H,3,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyFVAHYBWNLBPZBF-RYUDHWBXSA-N
MW326.44 g/mol
LogP1.29
Rot. Bonds3

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

(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 40921718) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID40921718
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCCN1C(=S)N(c2ccccc2OC)[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H18N2O3S2/c1-3-15-11-8-21(17,18)9-12(11)16(14(15)20)10-6-4-5-7-13(10)19-2/h4-7,11-12H,3,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyFVAHYBWNLBPZBF-RYUDHWBXSA-N
XLogP1.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750076
(3aS,6aS)-3-(2-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223339
(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119565
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749566
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223347
(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589441
(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913858
(3aR,6aR)-1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7221045
(3aS,6aR)-3-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1303919

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 40921718) is (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is CCN1C(=S)N(c2ccccc2OC)[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is FVAHYBWNLBPZBF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-3-15-11-8-21(17,18)9-12(11)16(14(15)20)10-6-4-5-7-13(10)19-2/h4-7,11-12H,3,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 326.44 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 40921718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).