2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol

C18H29N3S — CID 174183901

IUPAC2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol
SMILESCC1CCN(c2ncc(C3CCC(CCS)CC3)cn2)CC1
InChIInChI=1S/C18H29N3S/c1-14-6-9-21(10-7-14)18-19-12-17(13-20-18)16-4-2-15(3-5-16)8-11-22/h12-16,22H,2-11H2,1H3
InChIKeyHSACSEQKQKCANL-UHFFFAOYSA-N
MW319.52 g/mol
LogP4.31
Rot. Bonds4

About 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol

2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol (PubChem CID 174183901) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol.

Molecular Properties

Compound Name2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol
PubChem CID174183901
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol
SMILESCC1CCN(c2ncc(C3CCC(CCS)CC3)cn2)CC1
InChIInChI=1S/C18H29N3S/c1-14-6-9-21(10-7-14)18-19-12-17(13-20-18)16-4-2-15(3-5-16)8-11-22/h12-16,22H,2-11H2,1H3
InChIKeyHSACSEQKQKCANL-UHFFFAOYSA-N
XLogP4.31
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-ol
CID 58057790
[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 91759249
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358
5-cyclohexyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 155741054
2-[2-(4-methylazepan-1-yl)pyrimidin-5-yl]ethanamine
CID 113388500
1-[1-(5-cyclopentylpyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 116976804
(4-methylpiperidin-1-yl)-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146160
5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 83184569
[1-(5-cyclohexylpyrimidin-2-yl)pyrrolidin-3-yl]methanol
CID 116976618
2-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]-N-methylethanamine
CID 116648613
5-chloro-2-(3-methylpyrrolidin-1-yl)pyrimidine
CID 126993949
2-(4-methylpiperidin-1-yl)-N-propylpyrimidine-5-carboxamide
CID 109246476

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol?
The IUPAC name of 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol (CID 174183901) is 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol.
What is the SMILES notation for 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol?
The canonical SMILES for 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol is CC1CCN(c2ncc(C3CCC(CCS)CC3)cn2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol?
The InChIKey is HSACSEQKQKCANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-14-6-9-21(10-7-14)18-19-12-17(13-20-18)16-4-2-15(3-5-16)8-11-22/h12-16,22H,2-11H2,1H3.
What are the key properties of 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol?
2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol has a molecular weight of 319.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]cyclohexyl]ethanethiol is sourced from PubChem (CID 174183901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).