(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C11H20N2OS — CID 163943587

IUPAC(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@]21C
InChIInChI=1S/C11H20N2OS/c1-3-4-5-6-9-11(2)8(7-15-9)12-10(14)13-11/h8-9H,3-7H2,1-2H3,(H2,12,13,14)/t8-,9-,11-/m0/s1
InChIKeyRTDYORLCSLRAJF-QXEWZRGKSA-N
MW228.36 g/mol
LogP2.12
Rot. Bonds4

About (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 163943587) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID163943587
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@]21C
InChIInChI=1S/C11H20N2OS/c1-3-4-5-6-9-11(2)8(7-15-9)12-10(14)13-11/h8-9H,3-7H2,1-2H3,(H2,12,13,14)/t8-,9-,11-/m0/s1
InChIKeyRTDYORLCSLRAJF-QXEWZRGKSA-N
XLogP2.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 147769735
5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide
CID 163721118
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
CID 157349030
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
CID 163926501
4,4-diacetyl-5-dodecylimidazolidin-2-one
CID 154266735
2-hexyl-1,3-thiazolidin-4-one
CID 134090286
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 141093259
4-methylidene-5-pentylimidazolidin-2-one
CID 174379713
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
4-hexyl-5-methylimidazolidin-2-one
CID 85446060

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 163943587) is (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@]21C.
What is the InChIKey of (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is RTDYORLCSLRAJF-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-3-4-5-6-9-11(2)8(7-15-9)12-10(14)13-11/h8-9H,3-7H2,1-2H3,(H2,12,13,14)/t8-,9-,11-/m0/s1.
What are the key properties of (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3a-methyl-4-pentyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 163943587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).