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

C7H12N2S — CID 58855726

IUPAC(3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2CSC(C)[C@H]2N1
InChIInChI=1S/C7H12N2S/c1-4-7-6(3-10-4)8-5(2)9-7/h4,6-9H,2-3H2,1H3/t4?,6-,7+/m0/s1
InChIKeyQEQUKYJOBPBLFJ-RUJZHYJYSA-N
MW156.25 g/mol
LogP0.52
Rot. Bonds

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

(3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 58855726) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name(3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID58855726
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name(3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2CSC(C)[C@H]2N1
InChIInChI=1S/C7H12N2S/c1-4-7-6(3-10-4)8-5(2)9-7/h4,6-9H,2-3H2,1H3/t4?,6-,7+/m0/s1
InChIKeyQEQUKYJOBPBLFJ-RUJZHYJYSA-N
XLogP0.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 58855726) is (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1N[C@H]2CSC(C)[C@H]2N1.
What is the InChIKey of (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is QEQUKYJOBPBLFJ-RUJZHYJYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-4-7-6(3-10-4)8-5(2)9-7/h4,6-9H,2-3H2,1H3/t4?,6-,7+/m0/s1.
What are the key properties of (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
(3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 156.25 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-methyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 58855726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).