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

C8H14N2S — CID 118982940

IUPAC(3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CC)N1
InChIInChI=1S/C8H14N2S/c1-3-7-8-6(4-11-7)9-5(2)10-8/h6-10H,2-4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyOIMVGXKEQXYLEQ-FXQIFTODSA-N
MW170.28 g/mol
LogP0.91
Rot. Bonds1

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

(3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 118982940) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID118982940
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name(3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CC)N1
InChIInChI=1S/C8H14N2S/c1-3-7-8-6(4-11-7)9-5(2)10-8/h6-10H,2-4H2,1H3/t6-,7-,8-/m0/s1
InChIKeyOIMVGXKEQXYLEQ-FXQIFTODSA-N
XLogP0.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 118982940) is (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1N[C@H]2[C@H](CS[C@H]2CC)N1.
What is the InChIKey of (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is OIMVGXKEQXYLEQ-FXQIFTODSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-7-8-6(4-11-7)9-5(2)10-8/h6-10H,2-4H2,1H3/t6-,7-,8-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
(3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 170.28 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-ethyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 118982940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).