N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine

C12H17FN2OS — CID 114080574

IUPACN-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine
SMILESCC(NC1CCS(=O)CC1)c1cncc(F)c1
InChIInChI=1S/C12H17FN2OS/c1-9(10-6-11(13)8-14-7-10)15-12-2-4-17(16)5-3-12/h6-9,12,15H,2-5H2,1H3
InChIKeySPSSTOJMBKCCBH-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.78
Rot. Bonds3

About N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine

N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine (PubChem CID 114080574) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine
PubChem CID114080574
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC NameN-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine
SMILESCC(NC1CCS(=O)CC1)c1cncc(F)c1
InChIInChI=1S/C12H17FN2OS/c1-9(10-6-11(13)8-14-7-10)15-12-2-4-17(16)5-3-12/h6-9,12,15H,2-5H2,1H3
InChIKeySPSSTOJMBKCCBH-UHFFFAOYSA-N
XLogP1.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-propylcyclohexan-1-amine
CID 103778764
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 103907148
N-[1-(5-fluoro-3-pyridinyl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 103776178
1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine
CID 106209325
2-[4-[1-(5-fluoro-3-pyridinyl)ethylamino]piperidin-1-yl]acetamide
CID 103776848
N-[1-(5-fluoro-3-pyridinyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 103781018
N-[1-(5-fluoro-3-pyridinyl)ethyl]-2-methylcyclohexan-1-amine
CID 103775342
N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81349741
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522
tert-butyl 3-[1-(5-fluoro-3-pyridinyl)ethylamino]azetidine-1-carboxylate
CID 103788166
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine?
The IUPAC name of N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine (CID 114080574) is N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine?
The canonical SMILES for N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine is CC(NC1CCS(=O)CC1)c1cncc(F)c1.
What is the InChIKey of N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine?
The InChIKey is SPSSTOJMBKCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-9(10-6-11(13)8-14-7-10)15-12-2-4-17(16)5-3-12/h6-9,12,15H,2-5H2,1H3.
What are the key properties of N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine?
N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine has a molecular weight of 256.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine is sourced from PubChem (CID 114080574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).