1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine

C13H21N3S — CID 104755796

IUPAC1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1cnc(SCC(N)C2CCCCC2)nc1
InChIInChI=1S/C13H21N3S/c1-10-7-15-13(16-8-10)17-9-12(14)11-5-3-2-4-6-11/h7-8,11-12H,2-6,9,14H2,1H3
InChIKeyJIGOUYNYWIHEOO-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.78
Rot. Bonds4

About 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine

1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine (PubChem CID 104755796) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
PubChem CID104755796
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1cnc(SCC(N)C2CCCCC2)nc1
InChIInChI=1S/C13H21N3S/c1-10-7-15-13(16-8-10)17-9-12(14)11-5-3-2-4-6-11/h7-8,11-12H,2-6,9,14H2,1H3
InChIKeyJIGOUYNYWIHEOO-UHFFFAOYSA-N
XLogP2.78
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine (CID 104755796) is 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine is Cc1cnc(SCC(N)C2CCCCC2)nc1.
What is the InChIKey of 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
The InChIKey is JIGOUYNYWIHEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10-7-15-13(16-8-10)17-9-12(14)11-5-3-2-4-6-11/h7-8,11-12H,2-6,9,14H2,1H3.
What are the key properties of 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine?
1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine has a molecular weight of 251.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 104755796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).