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

C15H20BrN3S2 — CID 65043376

IUPAC1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1nc(C)c(C)c(C)n1)c1cc(Br)cs1
InChIInChI=1S/C15H20BrN3S2/c1-5-12(17)14(13-6-11(16)7-20-13)21-15-18-9(3)8(2)10(4)19-15/h6-7,12,14H,5,17H2,1-4H3
InChIKeyXOMSQSKZFBUMJV-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.80
Rot. Bonds5

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

1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine (PubChem CID 65043376) has the molecular formula C15H20BrN3S2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
PubChem CID65043376
Molecular FormulaC15H20BrN3S2
Molecular Weight386.38 g/mol
Exact Mass385.03
IUPAC Name1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
SMILESCCC(N)C(Sc1nc(C)c(C)c(C)n1)c1cc(Br)cs1
InChIInChI=1S/C15H20BrN3S2/c1-5-12(17)14(13-6-11(16)7-20-13)21-15-18-9(3)8(2)10(4)19-15/h6-7,12,14H,5,17H2,1-4H3
InChIKeyXOMSQSKZFBUMJV-UHFFFAOYSA-N
XLogP4.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine (CID 65043376) is 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine is CCC(N)C(Sc1nc(C)c(C)c(C)n1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
The InChIKey is XOMSQSKZFBUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S2/c1-5-12(17)14(13-6-11(16)7-20-13)21-15-18-9(3)8(2)10(4)19-15/h6-7,12,14H,5,17H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine?
1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine has a molecular weight of 386.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine is sourced from PubChem (CID 65043376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).