2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine

C16H30N4S — CID 83090809

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine
SMILESCC1CN(C(CN)c2cn(C)nc2C(C)(C)C)CC(C)S1
InChIInChI=1S/C16H30N4S/c1-11-8-20(9-12(2)21-11)14(7-17)13-10-19(6)18-15(13)16(3,4)5/h10-12,14H,7-9,17H2,1-6H3
InChIKeyCGQUUVUPSMNIAY-UHFFFAOYSA-N
MW310.51 g/mol
LogP2.54
Rot. Bonds3

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine (PubChem CID 83090809) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine
PubChem CID83090809
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine
SMILESCC1CN(C(CN)c2cn(C)nc2C(C)(C)C)CC(C)S1
InChIInChI=1S/C16H30N4S/c1-11-8-20(9-12(2)21-11)14(7-17)13-10-19(6)18-15(13)16(3,4)5/h10-12,14H,7-9,17H2,1-6H3
InChIKeyCGQUUVUPSMNIAY-UHFFFAOYSA-N
XLogP2.54
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine (CID 83090809) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine is CC1CN(C(CN)c2cn(C)nc2C(C)(C)C)CC(C)S1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine?
The InChIKey is CGQUUVUPSMNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-11-8-20(9-12(2)21-11)14(7-17)13-10-19(6)18-15(13)16(3,4)5/h10-12,14H,7-9,17H2,1-6H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine has a molecular weight of 310.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine is sourced from PubChem (CID 83090809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).