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

C10H18N2S — CID 118982942

IUPAC(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCC)N1
InChIInChI=1S/C10H18N2S/c1-3-4-5-9-10-8(6-13-9)11-7(2)12-10/h8-12H,2-6H2,1H3/t8-,9-,10-/m0/s1
InChIKeyQFURNSUIJNKXDU-GUBZILKMSA-N
MW198.33 g/mol
LogP1.69
Rot. Bonds3

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

(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 118982942) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
PubChem CID118982942
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCC)N1
InChIInChI=1S/C10H18N2S/c1-3-4-5-9-10-8(6-13-9)11-7(2)12-10/h8-12H,2-6H2,1H3/t8-,9-,10-/m0/s1
InChIKeyQFURNSUIJNKXDU-GUBZILKMSA-N
XLogP1.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.69
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-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The IUPAC name of (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 118982942) is (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.
What is the SMILES notation for (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The canonical SMILES for (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is C=C1N[C@H]2[C@H](CS[C@H]2CCCC)N1.
What is the InChIKey of (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
The InChIKey is QFURNSUIJNKXDU-GUBZILKMSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-4-5-9-10-8(6-13-9)11-7(2)12-10/h8-12H,2-6H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?
(3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 198.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 118982942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).