5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one

C10H10N4OS — CID 114420685

IUPAC5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cscn1
InChIInChI=1S/C10H10N4OS/c1-3-6(2)14-8(7-4-16-5-12-7)9(11)13-10(14)15/h1,4-6,8H,2H3,(H2,11,13,15)
InChIKeyHHPXVVDBYYTRLB-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.00
Rot. Bonds2

About 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one (PubChem CID 114420685) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one
PubChem CID114420685
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cscn1
InChIInChI=1S/C10H10N4OS/c1-3-6(2)14-8(7-4-16-5-12-7)9(11)13-10(14)15/h1,4-6,8H,2H3,(H2,11,13,15)
InChIKeyHHPXVVDBYYTRLB-UHFFFAOYSA-N
XLogP1.00
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one (CID 114420685) is 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1cscn1.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one?
The InChIKey is HHPXVVDBYYTRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-3-6(2)14-8(7-4-16-5-12-7)9(11)13-10(14)15/h1,4-6,8H,2H3,(H2,11,13,15).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one has a molecular weight of 234.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(1,3-thiazol-4-yl)-4H-imidazol-2-one is sourced from PubChem (CID 114420685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).