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

C14H26N2OS — CID 58275030

IUPAC(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)(C)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C14H26N2OS/c1-14(2,3)8-6-4-5-7-11-12-10(9-18-11)15-13(17)16-12/h10-12H,4-9H2,1-3H3,(H2,15,16,17)/t10-,11-,12-/m0/s1
InChIKeyHIXFKZQPMYAHOY-SRVKXCTJSA-N
MW270.44 g/mol
LogP3.15
Rot. Bonds5

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

(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 58275030) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID58275030
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)(C)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C14H26N2OS/c1-14(2,3)8-6-4-5-7-11-12-10(9-18-11)15-13(17)16-12/h10-12H,4-9H2,1-3H3,(H2,15,16,17)/t10-,11-,12-/m0/s1
InChIKeyHIXFKZQPMYAHOY-SRVKXCTJSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.15
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

4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
(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
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
(3aS,4S,6aR)-4-hept-6-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 70682298
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
(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 (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 58275030) is (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CC(C)(C)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is HIXFKZQPMYAHOY-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-14(2,3)8-6-4-5-7-11-12-10(9-18-11)15-13(17)16-12/h10-12H,4-9H2,1-3H3,(H2,15,16,17)/t10-,11-,12-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 58275030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).