1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

C13H20N2OS2 — CID 103525936

IUPAC1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(NC2CCC2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C13H20N2OS2/c1-7(2)10(16)11-9(14)12(17-3)13(18-11)15-8-5-4-6-8/h7-8,15H,4-6,14H2,1-3H3
InChIKeyUVDWVODDAXMZIX-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.86
Rot. Bonds5

About 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103525936) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
PubChem CID103525936
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(NC2CCC2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C13H20N2OS2/c1-7(2)10(16)11-9(14)12(17-3)13(18-11)15-8-5-4-6-8/h7-8,15H,4-6,14H2,1-3H3
InChIKeyUVDWVODDAXMZIX-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (CID 103525936) is 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is CSc1c(NC2CCC2)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is UVDWVODDAXMZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-7(2)10(16)11-9(14)12(17-3)13(18-11)15-8-5-4-6-8/h7-8,15H,4-6,14H2,1-3H3.
What are the key properties of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 284.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103525936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).