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

C15H18ClN3O3S2 — CID 41064476

IUPAC2-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=S)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H18ClN3O3S2/c1-17(2)14(20)7-18-12-8-24(21,22)9-13(12)19(15(18)23)11-5-3-4-10(16)6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyQUWGIZZEZFXVRA-CHWSQXEVSA-N
MW387.91 g/mol
LogP1.00
Rot. Bonds3

About 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

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 (PubChem CID 41064476) has the molecular formula C15H18ClN3O3S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
PubChem CID41064476
Molecular FormulaC15H18ClN3O3S2
Molecular Weight387.91 g/mol
Exact Mass387.05
IUPAC Name2-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-2-sulfanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=S)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H18ClN3O3S2/c1-17(2)14(20)7-18-12-8-24(21,22)9-13(12)19(15(18)23)11-5-3-4-10(16)6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyQUWGIZZEZFXVRA-CHWSQXEVSA-N
XLogP1.00
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064071
(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
2-[[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41026657
(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
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 78787390
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7283170
3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3152855
(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41025042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)CN1C(=S)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is QUWGIZZEZFXVRA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18ClN3O3S2/c1-17(2)14(20)7-18-12-8-24(21,22)9-13(12)19(15(18)23)11-5-3-4-10(16)6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 387.91 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41064476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).