(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione

C12H14N2O2S — CID 139044459

IUPAC(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione
SMILESO[C@H]1CO[C@@H]2NC(=S)N(Cc3ccccc3)[C@H]12
InChIInChI=1S/C12H14N2O2S/c15-9-7-16-11-10(9)14(12(17)13-11)6-8-4-2-1-3-5-8/h1-5,9-11,15H,6-7H2,(H,13,17)/t9-,10+,11-/m0/s1
InChIKeyWTGNMLMTAAARFD-AXFHLTTASA-N
MW250.32 g/mol
LogP0.46
Rot. Bonds2

About (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione

(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione (PubChem CID 139044459) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione
PubChem CID139044459
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione
SMILESO[C@H]1CO[C@@H]2NC(=S)N(Cc3ccccc3)[C@H]12
InChIInChI=1S/C12H14N2O2S/c15-9-7-16-11-10(9)14(12(17)13-11)6-8-4-2-1-3-5-8/h1-5,9-11,15H,6-7H2,(H,13,17)/t9-,10+,11-/m0/s1
InChIKeyWTGNMLMTAAARFD-AXFHLTTASA-N
XLogP0.46
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one
CID 11208623

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione?
The IUPAC name of (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione (CID 139044459) is (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione?
The canonical SMILES for (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione is O[C@H]1CO[C@@H]2NC(=S)N(Cc3ccccc3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione?
The InChIKey is WTGNMLMTAAARFD-AXFHLTTASA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-9-7-16-11-10(9)14(12(17)13-11)6-8-4-2-1-3-5-8/h1-5,9-11,15H,6-7H2,(H,13,17)/t9-,10+,11-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione?
(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione has a molecular weight of 250.32 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione is sourced from PubChem (CID 139044459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).