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

C18H16BrClN2O2S2 — CID 41064162

IUPAC(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(c1cccc(Cl)c1)C(=S)N2Cc1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O2S2/c19-13-6-4-12(5-7-13)9-21-16-10-26(23,24)11-17(16)22(18(21)25)15-3-1-2-14(20)8-15/h1-8,16-17H,9-11H2/t16-,17+/m1/s1
InChIKeyWLDFULSCWXYWER-SJORKVTESA-N
MW471.83 g/mol
LogP3.88
Rot. Bonds3

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

(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 41064162) has the molecular formula C18H16BrClN2O2S2 and a molecular weight of 471.83 g/mol. Its IUPAC name is (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID41064162
Molecular FormulaC18H16BrClN2O2S2
Molecular Weight471.83 g/mol
Exact Mass469.95
IUPAC Name(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(c1cccc(Cl)c1)C(=S)N2Cc1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O2S2/c19-13-6-4-12(5-7-13)9-21-16-10-26(23,24)11-17(16)22(18(21)25)15-3-1-2-14(20)8-15/h1-8,16-17H,9-11H2/t16-,17+/m1/s1
InChIKeyWLDFULSCWXYWER-SJORKVTESA-N
XLogP3.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064071
2-[(3aR,6aR)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
CID 41064475
2-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
CID 41064476
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2945564
(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
(3aR,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884212
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424289
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(4aS,7aS)-4-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100892833

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (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) is (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is O=S1(=O)C[C@@H]2[C@H](C1)N(c1cccc(Cl)c1)C(=S)N2Cc1ccc(Br)cc1.
What is the InChIKey of (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is WLDFULSCWXYWER-SJORKVTESA-N. The full InChI is InChI=1S/C18H16BrClN2O2S2/c19-13-6-4-12(5-7-13)9-21-16-10-26(23,24)11-17(16)22(18(21)25)15-3-1-2-14(20)8-15/h1-8,16-17H,9-11H2/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 471.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 41064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).