4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C12H22N2OS — CID 15571824

IUPAC4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCCCCCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-10-11-9(8-16-10)13-12(15)14-11/h9-11H,2-8H2,1H3,(H2,13,14,15)
InChIKeySHMGBQFZXGRSIU-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.51
Rot. Bonds6

About 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 15571824) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID15571824
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCCCCCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-10-11-9(8-16-10)13-12(15)14-11/h9-11H,2-8H2,1H3,(H2,13,14,15)
InChIKeySHMGBQFZXGRSIU-UHFFFAOYSA-N
XLogP2.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.51
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

(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
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
(3aS,4S,6aR)-4-(5-chloropentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 10083385
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58275030
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
(3aS,4S,6aR)-4-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
4-hex-5-enyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 123369133

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 15571824) is 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CCCCCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is SHMGBQFZXGRSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-10-11-9(8-16-10)13-12(15)14-11/h9-11H,2-8H2,1H3,(H2,13,14,15).
What are the key properties of 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 242.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 15571824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).