1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one

C17H38N2O2S — CID 142615492

IUPAC1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one
SMILESCC.CC.CC.CCCCC(C)=O.O=C1NC2CSCC2N1
InChIInChI=1S/C6H12O.C5H8N2OS.3C2H6/c1-3-4-5-6(2)7;8-5-6-3-1-9-2-4(3)7-5;3*1-2/h3-5H2,1-2H3;3-4H,1-2H2,(H2,6,7,8);3*1-2H3
InChIKeyQIQKSHNMRWYYNF-UHFFFAOYSA-N
MW334.57 g/mol
LogP4.63
Rot. Bonds3

About 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one (PubChem CID 142615492) has the molecular formula C17H38N2O2S and a molecular weight of 334.57 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one
PubChem CID142615492
Molecular FormulaC17H38N2O2S
Molecular Weight334.57 g/mol
Exact Mass334.27
IUPAC Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one
SMILESCC.CC.CC.CCCCC(C)=O.O=C1NC2CSCC2N1
InChIInChI=1S/C6H12O.C5H8N2OS.3C2H6/c1-3-4-5-6(2)7;8-5-6-3-1-9-2-4(3)7-5;3*1-2/h3-5H2,1-2H3;3-4H,1-2H2,(H2,6,7,8);3*1-2H3
InChIKeyQIQKSHNMRWYYNF-UHFFFAOYSA-N
XLogP4.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide
CID 144732256
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;4-hydroxy-N-methyl-N-[2-[methyl(pentanoyl)amino]ethyl]benzamide
CID 169211052
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butanoylamino)hexanamide;ethane
CID 144667878
hexan-2-one;molecular nitrogen
CID 174442577
ethene;hexan-2-one
CID 88765599
(3aR)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-(pentanoylamino)ethylperoxy]butanoate
CID 177151691
1,3-dioxolan-2-one;heptan-2-one
CID 160775913
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
4-methyl-5-(6-oxoheptyl)imidazolidin-2-one
CID 155283579
sodium;ethane;heptadecan-2-one
CID 167668217
cyclohexane;heptan-2-one
CID 159731064

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one (CID 142615492) is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one is CC.CC.CC.CCCCC(C)=O.O=C1NC2CSCC2N1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one?
The InChIKey is QIQKSHNMRWYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H8N2OS.3C2H6/c1-3-4-5-6(2)7;8-5-6-3-1-9-2-4(3)7-5;3*1-2/h3-5H2,1-2H3;3-4H,1-2H2,(H2,6,7,8);3*1-2H3.
What are the key properties of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one?
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one has a molecular weight of 334.57 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one is sourced from PubChem (CID 142615492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).