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

C11H13N3O2S2 — CID 99977377

IUPAC(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESNc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C11H13N3O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6,12H2,(H,13,17)/t9-,10+/m0/s1
InChIKeyPHFHCZHBULNOSV-VHSXEESVSA-N
MW283.38 g/mol
LogP0.13
Rot. Bonds1

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

(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 99977377) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID99977377
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESNc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C11H13N3O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6,12H2,(H,13,17)/t9-,10+/m0/s1
InChIKeyPHFHCZHBULNOSV-VHSXEESVSA-N
XLogP0.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 41024921
(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022702
3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566812
3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 43841784
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827976
(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,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
CID 39358818
(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
2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 84776844
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 99977377) is (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is Nc1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is PHFHCZHBULNOSV-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6,12H2,(H,13,17)/t9-,10+/m0/s1.
What are the key properties of (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 283.38 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 99977377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).