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

C14H15BrN2O2S2 — CID 1236564

IUPAC(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H15BrN2O2S2/c1-2-7-16-12-8-21(18,19)9-13(12)17(14(16)20)11-5-3-10(15)4-6-11/h2-6,12-13H,1,7-9H2/t12-,13+/m0/s1
InChIKeyVSCKILZHROQEKR-QWHCGFSZSA-N
MW387.32 g/mol
LogP2.21
Rot. Bonds3

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

(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 1236564) has the molecular formula C14H15BrN2O2S2 and a molecular weight of 387.32 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID1236564
Molecular FormulaC14H15BrN2O2S2
Molecular Weight387.32 g/mol
Exact Mass385.98
IUPAC Name(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESC=CCN1C(=S)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H15BrN2O2S2/c1-2-7-16-12-8-21(18,19)9-13(12)17(14(16)20)11-5-3-10(15)4-6-11/h2-6,12-13H,1,7-9H2/t12-,13+/m0/s1
InChIKeyVSCKILZHROQEKR-QWHCGFSZSA-N
XLogP2.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1382652
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2945564
(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064162
(3aS,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064161
1-ethyl-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 4159775
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 23739537
(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41026628
(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920
(3aS,6aS)-3-(4-methoxyphenyl)-1-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119744
(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817652
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 1236564) is (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is C=CCN1C(=S)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is VSCKILZHROQEKR-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H15BrN2O2S2/c1-2-7-16-12-8-21(18,19)9-13(12)17(14(16)20)11-5-3-10(15)4-6-11/h2-6,12-13H,1,7-9H2/t12-,13+/m0/s1.
What are the key properties of (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 387.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-bromophenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 1236564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).