S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine

C9H13FN4S — CID 134532144

IUPACS-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine
SMILESNS[C@H]1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C9H13FN4S/c10-7-4-12-9(13-5-7)14-3-1-2-8(6-14)15-11/h4-5,8H,1-3,6,11H2/t8-/m0/s1
InChIKeyYTJMTMAOGQZZIJ-QMMMGPOBSA-N
MW228.30 g/mol
LogP1.19
Rot. Bonds2

About S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine

S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine (PubChem CID 134532144) has the molecular formula C9H13FN4S and a molecular weight of 228.30 g/mol. Its IUPAC name is S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine
PubChem CID134532144
Molecular FormulaC9H13FN4S
Molecular Weight228.30 g/mol
Exact Mass228.08
IUPAC NameS-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine
SMILESNS[C@H]1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C9H13FN4S/c10-7-4-12-9(13-5-7)14-3-1-2-8(6-14)15-11/h4-5,8H,1-3,6,11H2/t8-/m0/s1
InChIKeyYTJMTMAOGQZZIJ-QMMMGPOBSA-N
XLogP1.19
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-aminosulfanyl-N-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]hydroxylamine
CID 134534793
4-chloro-1-(5-fluoropyrimidin-2-yl)azepane
CID 130671020
5-fluoro-2-(3-methoxypiperidin-1-yl)pyrimidine
CID 134532206
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
5-fluoro-2-pyrrolidin-1-ylpyrimidine
CID 91819592
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]methanesulfonamide
CID 154736534
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanamine
CID 104606421
2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanamine
CID 114802329
N-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357522
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 104606397

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine?
The IUPAC name of S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine (CID 134532144) is S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine.
What is the SMILES notation for S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine?
The canonical SMILES for S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine is NS[C@H]1CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine?
The InChIKey is YTJMTMAOGQZZIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13FN4S/c10-7-4-12-9(13-5-7)14-3-1-2-8(6-14)15-11/h4-5,8H,1-3,6,11H2/t8-/m0/s1.
What are the key properties of S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine?
S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine has a molecular weight of 228.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]thiohydroxylamine is sourced from PubChem (CID 134532144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).