(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

C11H20N2S — CID 58855700

IUPAC(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2CSC(CCCCC)[C@H]2N1
InChIInChI=1S/C11H20N2S/c1-3-4-5-6-10-11-9(7-14-10)12-8(2)13-11/h9-13H,2-7H2,1H3/t9-,10?,11-/m0/s1
InChIKeyQSENPRIODWTODD-JRUYECLLSA-N
MW212.36 g/mol
LogP2.08
Rot. Bonds4

About (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 58855700) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID58855700
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2CSC(CCCCC)[C@H]2N1
InChIInChI=1S/C11H20N2S/c1-3-4-5-6-10-11-9(7-14-10)12-8(2)13-11/h9-13H,2-7H2,1H3/t9-,10?,11-/m0/s1
InChIKeyQSENPRIODWTODD-JRUYECLLSA-N
XLogP2.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 58855700) is (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1N[C@H]2CSC(CCCCC)[C@H]2N1.
What is the InChIKey of (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is QSENPRIODWTODD-JRUYECLLSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-4-5-6-10-11-9(7-14-10)12-8(2)13-11/h9-13H,2-7H2,1H3/t9-,10?,11-/m0/s1.
What are the key properties of (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
(3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 212.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methylidene-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 58855700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).