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

C18H16Cl2N2O2S2 — CID 6554508

IUPAC(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C18H16Cl2N2O2S2/c1-11-2-4-12(5-3-11)21-16-9-26(23,24)10-17(16)22(18(21)25)13-6-7-14(19)15(20)8-13/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeyUTWXLWKYHILFFW-SJORKVTESA-N
MW427.38 g/mol
LogP4.08
Rot. Bonds2

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

(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 6554508) has the molecular formula C18H16Cl2N2O2S2 and a molecular weight of 427.38 g/mol. Its IUPAC name is (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID6554508
Molecular FormulaC18H16Cl2N2O2S2
Molecular Weight427.38 g/mol
Exact Mass426.00
IUPAC Name(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C18H16Cl2N2O2S2/c1-11-2-4-12(5-3-11)21-16-9-26(23,24)10-17(16)22(18(21)25)13-6-7-14(19)15(20)8-13/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeyUTWXLWKYHILFFW-SJORKVTESA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.08
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

3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2948597
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573
(3aS,6aR)-1-(4-methylphenyl)-3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589416
1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
(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
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 8014573
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196350
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3677073

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (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) is (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is Cc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is UTWXLWKYHILFFW-SJORKVTESA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S2/c1-11-2-4-12(5-3-11)21-16-9-26(23,24)10-17(16)22(18(21)25)13-6-7-14(19)15(20)8-13/h2-8,16-17H,9-10H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 427.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 6554508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).