(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C8H14N2OS — CID 134331944

IUPAC(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)C1SC[C@@H]2NC(=O)N[C@H]12
InChIInChI=1S/C8H14N2OS/c1-4(2)7-6-5(3-12-7)9-8(11)10-6/h4-7H,3H2,1-2H3,(H2,9,10,11)/t5-,6-,7?/m0/s1
InChIKeyLLSPLCBLLYDGJO-WABBHOIFSA-N
MW186.28 g/mol
LogP0.81
Rot. Bonds1

About (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 134331944) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID134331944
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)C1SC[C@@H]2NC(=O)N[C@H]12
InChIInChI=1S/C8H14N2OS/c1-4(2)7-6-5(3-12-7)9-8(11)10-6/h4-7H,3H2,1-2H3,(H2,9,10,11)/t5-,6-,7?/m0/s1
InChIKeyLLSPLCBLLYDGJO-WABBHOIFSA-N
XLogP0.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 155307750
(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane
CID 145181598
2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 87805366
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
(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
(3aS,4S,6aR)-4-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 89266487
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]-2-methylpropanamide
CID 138485148
(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 121406425
1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione
CID 118245352

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 134331944) is (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CC(C)C1SC[C@@H]2NC(=O)N[C@H]12.
What is the InChIKey of (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is LLSPLCBLLYDGJO-WABBHOIFSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-4(2)7-6-5(3-12-7)9-8(11)10-6/h4-7H,3H2,1-2H3,(H2,9,10,11)/t5-,6-,7?/m0/s1.
What are the key properties of (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 186.28 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 134331944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).