(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C11H10Cl2N2O2S2 — CID 8022702

IUPAC(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@H]2C1
InChIInChI=1S/C11H10Cl2N2O2S2/c12-6-2-1-3-8(10(6)13)15-9-5-19(16,17)4-7(9)14-11(15)18/h1-3,7,9H,4-5H2,(H,14,18)/t7-,9-/m0/s1
InChIKeyPPZWBPSMPZTHKB-CBAPKCEASA-N
MW337.25 g/mol
LogP1.85
Rot. Bonds1

About (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 8022702) has the molecular formula C11H10Cl2N2O2S2 and a molecular weight of 337.25 g/mol. Its IUPAC name is (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID8022702
Molecular FormulaC11H10Cl2N2O2S2
Molecular Weight337.25 g/mol
Exact Mass335.96
IUPAC Name(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@H]2C1
InChIInChI=1S/C11H10Cl2N2O2S2/c12-6-2-1-3-8(10(6)13)15-9-5-19(16,17)4-7(9)14-11(15)18/h1-3,7,9H,4-5H2,(H,14,18)/t7-,9-/m0/s1
InChIKeyPPZWBPSMPZTHKB-CBAPKCEASA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022698
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
(3aS,6aR)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022685
3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 43841784
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566774
(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 99977452
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
N-[(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39879590
(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7174128
N-[(3aS,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 7632089

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 8022702) is (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is PPZWBPSMPZTHKB-CBAPKCEASA-N. The full InChI is InChI=1S/C11H10Cl2N2O2S2/c12-6-2-1-3-8(10(6)13)15-9-5-19(16,17)4-7(9)14-11(15)18/h1-3,7,9H,4-5H2,(H,14,18)/t7-,9-/m0/s1.
What are the key properties of (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 337.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 8022702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).