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

C13H20N2OS2 — CID 106199138

IUPAC1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCC=C(C)C)c(SC)c1N
InChIInChI=1S/C13H20N2OS2/c1-5-9(16)11-10(14)12(17-4)13(18-11)15-7-6-8(2)3/h6,15H,5,7,14H2,1-4H3
InChIKeyKQJYGEUYPJMCBQ-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.02
Rot. Bonds6

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

1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 106199138) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID106199138
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCC=C(C)C)c(SC)c1N
InChIInChI=1S/C13H20N2OS2/c1-5-9(16)11-10(14)12(17-4)13(18-11)15-7-6-8(2)3/h6,15H,5,7,14H2,1-4H3
InChIKeyKQJYGEUYPJMCBQ-UHFFFAOYSA-N
XLogP4.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 106199138) is 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCC=C(C)C)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is KQJYGEUYPJMCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-5-9(16)11-10(14)12(17-4)13(18-11)15-7-6-8(2)3/h6,15H,5,7,14H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 284.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 106199138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).