[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol

C11H19N3S — CID 155403635

IUPAC[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol
SMILESCCN1CCC(n2cc(CS)cn2)CC1
InChIInChI=1S/C11H19N3S/c1-2-13-5-3-11(4-6-13)14-8-10(9-15)7-12-14/h7-8,11,15H,2-6,9H2,1H3
InChIKeyBRTCYEJWYPNPSF-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.97
Rot. Bonds3

About [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol

[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol (PubChem CID 155403635) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol
PubChem CID155403635
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol
SMILESCCN1CCC(n2cc(CS)cn2)CC1
InChIInChI=1S/C11H19N3S/c1-2-13-5-3-11(4-6-13)14-8-10(9-15)7-12-14/h7-8,11,15H,2-6,9H2,1H3
InChIKeyBRTCYEJWYPNPSF-UHFFFAOYSA-N
XLogP1.97
TPSA21.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol?
The IUPAC name of [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol (CID 155403635) is [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol is CCN1CCC(n2cc(CS)cn2)CC1.
What is the InChIKey of [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol?
The InChIKey is BRTCYEJWYPNPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-2-13-5-3-11(4-6-13)14-8-10(9-15)7-12-14/h7-8,11,15H,2-6,9H2,1H3.
What are the key properties of [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol?
[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol has a molecular weight of 225.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 155403635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).