3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C11H13N3O3S — CID 102566812

IUPAC3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESNc1ccc(N2C(=O)NC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C11H13N3O3S/c12-7-1-3-8(4-2-7)14-10-6-18(16,17)5-9(10)13-11(14)15/h1-4,9-10H,5-6,12H2,(H,13,15)
InChIKeyUBSLDYPEMOZZCG-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.04
Rot. Bonds1

About 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 102566812) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID102566812
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESNc1ccc(N2C(=O)NC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C11H13N3O3S/c12-7-1-3-8(4-2-7)14-10-6-18(16,17)5-9(10)13-11(14)15/h1-4,9-10H,5-6,12H2,(H,13,15)
InChIKeyUBSLDYPEMOZZCG-UHFFFAOYSA-N
XLogP-0.04
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Related Compounds

5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993
(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 94517743
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
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827976
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913839
(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde
CID 99977629
3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369304

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 102566812) is 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is Nc1ccc(N2C(=O)NC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is UBSLDYPEMOZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-7-1-3-8(4-2-7)14-10-6-18(16,17)5-9(10)13-11(14)15/h1-4,9-10H,5-6,12H2,(H,13,15).
What are the key properties of 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 267.31 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 102566812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).