1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide

C13H21N3O2S — CID 144732256

IUPAC1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide
SMILESC#CCNC(=O)CCCC.O=C1NC2CSCC2N1
InChIInChI=1S/C8H13NO.C5H8N2OS/c1-3-5-6-8(10)9-7-4-2;8-5-6-3-1-9-2-4(3)7-5/h2H,3,5-7H2,1H3,(H,9,10);3-4H,1-2H2,(H2,6,7,8)
InChIKeyTUFLFVGRAIPYCT-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.71
Rot. Bonds4

About 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide (PubChem CID 144732256) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide
PubChem CID144732256
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide
SMILESC#CCNC(=O)CCCC.O=C1NC2CSCC2N1
InChIInChI=1S/C8H13NO.C5H8N2OS/c1-3-5-6-8(10)9-7-4-2;8-5-6-3-1-9-2-4(3)7-5/h2H,3,5-7H2,1H3,(H,9,10);3-4H,1-2H2,(H2,6,7,8)
InChIKeyTUFLFVGRAIPYCT-UHFFFAOYSA-N
XLogP0.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane;hexan-2-one
CID 142615492
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
2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]acetamide
CID 59922626
(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
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylbutanamide
CID 59504913
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
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
4-amino-N-prop-2-ynylbutanamide
CID 24695167
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
N-propyl-N'-prop-2-ynylbutanediamide
CID 163636488

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide (CID 144732256) is 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide is C#CCNC(=O)CCCC.O=C1NC2CSCC2N1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide?
The InChIKey is TUFLFVGRAIPYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C5H8N2OS/c1-3-5-6-8(10)9-7-4-2;8-5-6-3-1-9-2-4(3)7-5/h2H,3,5-7H2,1H3,(H,9,10);3-4H,1-2H2,(H2,6,7,8).
What are the key properties of 1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide?
1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-prop-2-ynylpentanamide has a molecular weight of 283.40 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 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;N-prop-2-ynylpentanamide is sourced from PubChem (CID 144732256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).