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

C18H17ClN2O3S2 — CID 2947221

IUPAC1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1cccc(N2C(=S)N(c3ccc(Cl)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17ClN2O3S2/c1-24-15-4-2-3-14(9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3
InChIKeyDTAQZFOBIYLSDS-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.13
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 2947221) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID2947221
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1cccc(N2C(=S)N(c3ccc(Cl)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17ClN2O3S2/c1-24-15-4-2-3-14(9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3
InChIKeyDTAQZFOBIYLSDS-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 2947221) is 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COc1cccc(N2C(=S)N(c3ccc(Cl)cc3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is DTAQZFOBIYLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-24-15-4-2-3-14(9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 408.93 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 2947221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).