1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine

C16H23N3S2 — CID 65038614

IUPAC1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1nc(C)c(C)c(C)n1)c1sccc1C
InChIInChI=1S/C16H23N3S2/c1-6-13(17)15(14-9(2)7-8-20-14)21-16-18-11(4)10(3)12(5)19-16/h7-8,13,15H,6,17H2,1-5H3
InChIKeyKVGVSOAHSZIQLD-UHFFFAOYSA-N
MW321.52 g/mol
LogP4.34
Rot. Bonds5

About 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine

1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine (PubChem CID 65038614) has the molecular formula C16H23N3S2 and a molecular weight of 321.52 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
PubChem CID65038614
Molecular FormulaC16H23N3S2
Molecular Weight321.52 g/mol
Exact Mass321.13
IUPAC Name1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1nc(C)c(C)c(C)n1)c1sccc1C
InChIInChI=1S/C16H23N3S2/c1-6-13(17)15(14-9(2)7-8-20-14)21-16-18-11(4)10(3)12(5)19-16/h7-8,13,15H,6,17H2,1-5H3
InChIKeyKVGVSOAHSZIQLD-UHFFFAOYSA-N
XLogP4.34
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
The IUPAC name of 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine (CID 65038614) is 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine is CCC(N)C(Sc1nc(C)c(C)c(C)n1)c1sccc1C.
What is the InChIKey of 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
The InChIKey is KVGVSOAHSZIQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S2/c1-6-13(17)15(14-9(2)7-8-20-14)21-16-18-11(4)10(3)12(5)19-16/h7-8,13,15H,6,17H2,1-5H3.
What are the key properties of 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine has a molecular weight of 321.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine is sourced from PubChem (CID 65038614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).