4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C11H18N2OS — CID 123369133

IUPAC4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=CCCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C11H18N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h2,8-10H,1,3-7H2,(H2,12,13,14)
InChIKeySVQZWFHEBPIAAF-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.90
Rot. Bonds5

About 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 123369133) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID123369133
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESC=CCCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C11H18N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h2,8-10H,1,3-7H2,(H2,12,13,14)
InChIKeySVQZWFHEBPIAAF-UHFFFAOYSA-N
XLogP1.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Related Compounds

(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
(3aS,4S,6aR)-4-(5-chloropentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 10083385
(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
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58275030
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
(3aS,4S,6aR)-4-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 123369133) is 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is C=CCCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is SVQZWFHEBPIAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h2,8-10H,1,3-7H2,(H2,12,13,14).
What are the key properties of 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 226.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 123369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).