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

C16H21ClN2O2S2 — CID 41064071

IUPAC(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCC(C)CCN1C(=S)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H21ClN2O2S2/c1-11(2)6-7-18-14-9-23(20,21)10-15(14)19(16(18)22)13-5-3-4-12(17)8-13/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyZVYJAHZNWYGAOX-LSDHHAIUSA-N
MW372.94 g/mol
LogP2.96
Rot. Bonds4

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

(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 41064071) has the molecular formula C16H21ClN2O2S2 and a molecular weight of 372.94 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID41064071
Molecular FormulaC16H21ClN2O2S2
Molecular Weight372.94 g/mol
Exact Mass372.07
IUPAC Name(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCC(C)CCN1C(=S)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H21ClN2O2S2/c1-11(2)6-7-18-14-9-23(20,21)10-15(14)19(16(18)22)13-5-3-4-12(17)8-13/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyZVYJAHZNWYGAOX-LSDHHAIUSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 52.96
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

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
(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
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
(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
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-(3-methylbutyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997736
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(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
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 22424289

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 41064071) is (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is CC(C)CCN1C(=S)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is ZVYJAHZNWYGAOX-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21ClN2O2S2/c1-11(2)6-7-18-14-9-23(20,21)10-15(14)19(16(18)22)13-5-3-4-12(17)8-13/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 372.94 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-chlorophenyl)-1-(3-methylbutyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 41064071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).