(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C16H20N2O2S2 — CID 1382652

IUPAC(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)N(c2cc(C)cc(C)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20N2O2S2/c1-4-5-17-14-9-22(19,20)10-15(14)18(16(17)21)13-7-11(2)6-12(3)8-13/h4,6-8,14-15H,1,5,9-10H2,2-3H3/t14-,15+/m1/s1
InChIKeyACICRKOLNTYEII-CABCVRRESA-N
MW336.48 g/mol
LogP2.06
Rot. Bonds3

About (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 1382652) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID1382652
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)N(c2cc(C)cc(C)c2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H20N2O2S2/c1-4-5-17-14-9-22(19,20)10-15(14)18(16(17)21)13-7-11(2)6-12(3)8-13/h4,6-8,14-15H,1,5,9-10H2,2-3H3/t14-,15+/m1/s1
InChIKeyACICRKOLNTYEII-CABCVRRESA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
3-(3,5-dimethylphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 20936723
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817598
3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 23739537
(3aS,6aS)-3-(3,5-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40660533
(3aS,6aR)-1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246087
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573
4-[[3-(3,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
CID 18591473
(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554508

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 1382652) is (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is C=CCN1C(=S)N(c2cc(C)cc(C)c2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is ACICRKOLNTYEII-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-4-5-17-14-9-22(19,20)10-15(14)18(16(17)21)13-7-11(2)6-12(3)8-13/h4,6-8,14-15H,1,5,9-10H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 336.48 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 1382652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).