[4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol

C13H15FN4S2 — CID 123911677

IUPAC[4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol
SMILESFC1(CS)CCN(c2ncc(-c3ncccn3)s2)CC1
InChIInChI=1S/C13H15FN4S2/c14-13(9-19)2-6-18(7-3-13)12-17-8-10(20-12)11-15-4-1-5-16-11/h1,4-5,8,19H,2-3,6-7,9H2
InChIKeyCZIIZWXXJMPHOB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.84
Rot. Bonds3

About [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol

[4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol (PubChem CID 123911677) has the molecular formula C13H15FN4S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol.

Molecular Properties

Compound Name[4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol
PubChem CID123911677
Molecular FormulaC13H15FN4S2
Molecular Weight310.42 g/mol
Exact Mass310.07
IUPAC Name[4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol
SMILESFC1(CS)CCN(c2ncc(-c3ncccn3)s2)CC1
InChIInChI=1S/C13H15FN4S2/c14-13(9-19)2-6-18(7-3-13)12-17-8-10(20-12)11-15-4-1-5-16-11/h1,4-5,8,19H,2-3,6-7,9H2
InChIKeyCZIIZWXXJMPHOB-UHFFFAOYSA-N
XLogP2.84
TPSA41.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol?
The IUPAC name of [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol (CID 123911677) is [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol.
What is the SMILES notation for [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol?
The canonical SMILES for [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol is FC1(CS)CCN(c2ncc(-c3ncccn3)s2)CC1.
What is the InChIKey of [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol?
The InChIKey is CZIIZWXXJMPHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S2/c14-13(9-19)2-6-18(7-3-13)12-17-8-10(20-12)11-15-4-1-5-16-11/h1,4-5,8,19H,2-3,6-7,9H2.
What are the key properties of [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol?
[4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol has a molecular weight of 310.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-4-yl]methanethiol is sourced from PubChem (CID 123911677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).