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

C12H26N2OS — CID 157349030

IUPAC(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
SMILESC.C.CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H18N2OS.2CH4/c1-2-3-4-5-8-9-7(6-14-8)11-10(13)12-9;;/h7-9H,2-6H2,1H3,(H2,11,12,13);2*1H4/t7-,8-,9-;;/m0../s1
InChIKeyBHHRGFZYEJTJCT-BFSQVDHHSA-N
MW246.42 g/mol
LogP3.00
Rot. Bonds4

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

(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane (PubChem CID 157349030) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
PubChem CID157349030
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
SMILESC.C.CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H18N2OS.2CH4/c1-2-3-4-5-8-9-7(6-14-8)11-10(13)12-9;;/h7-9H,2-6H2,1H3,(H2,11,12,13);2*1H4/t7-,8-,9-;;/m0../s1
InChIKeyBHHRGFZYEJTJCT-BFSQVDHHSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.00
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
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
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-(5-chloropentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 10083385
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
(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-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
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 (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane?
The IUPAC name of (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane (CID 157349030) is (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane.
What is the SMILES notation for (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane?
The canonical SMILES for (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane is C.C.CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane?
The InChIKey is BHHRGFZYEJTJCT-BFSQVDHHSA-N. The full InChI is InChI=1S/C10H18N2OS.2CH4/c1-2-3-4-5-8-9-7(6-14-8)11-10(13)12-9;;/h7-9H,2-6H2,1H3,(H2,11,12,13);2*1H4/t7-,8-,9-;;/m0../s1.
What are the key properties of (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane?
(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane has a molecular weight of 246.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane is sourced from PubChem (CID 157349030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).