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

C12H18N2OS2 — CID 103525894

IUPAC1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CCC2)c(SC)c1N
InChIInChI=1S/C12H18N2OS2/c1-3-8(15)10-9(13)11(16-2)12(17-10)14-7-5-4-6-7/h7,14H,3-6,13H2,1-2H3
InChIKeyYRYPGCNZLZHTCD-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.61
Rot. Bonds5

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

1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103525894) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103525894
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NC2CCC2)c(SC)c1N
InChIInChI=1S/C12H18N2OS2/c1-3-8(15)10-9(13)11(16-2)12(17-10)14-7-5-4-6-7/h7,14H,3-6,13H2,1-2H3
InChIKeyYRYPGCNZLZHTCD-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.61
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]propan-1-one?
The IUPAC name of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103525894) is 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NC2CCC2)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is YRYPGCNZLZHTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-3-8(15)10-9(13)11(16-2)12(17-10)14-7-5-4-6-7/h7,14H,3-6,13H2,1-2H3.
What are the key properties of 1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 270.42 g/mol, XLogP of 3.61, 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]propan-1-one is sourced from PubChem (CID 103525894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).