1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C19H20N2O3S — CID 2975356

IUPAC1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(c3ccc(C)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-3-7-15(8-4-13)20-17-11-25(23,24)12-18(17)21(19(20)22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyVNCXBVWPMHNVBC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.92
Rot. Bonds2

About 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2975356) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2975356
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCc1ccc(N2C(=O)N(c3ccc(C)cc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C19H20N2O3S/c1-13-3-7-15(8-4-13)20-17-11-25(23,24)12-18(17)21(19(20)22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKeyVNCXBVWPMHNVBC-UHFFFAOYSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2975356) is 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is VNCXBVWPMHNVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-3-7-15(8-4-13)20-17-11-25(23,24)12-18(17)21(19(20)22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 356.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2975356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).