2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine

C18H28FN3S — CID 58683526

IUPAC2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine
SMILESCNCC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3S/c1-20-12-16(15-2-4-17(19)5-3-15)6-7-21-13-18(14-21)22-8-10-23-11-9-22/h2-5,16,18,20H,6-14H2,1H3
InChIKeyNZBIBDUDNNLOOY-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.25
Rot. Bonds7

About 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine

2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine (PubChem CID 58683526) has the molecular formula C18H28FN3S and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine
PubChem CID58683526
Molecular FormulaC18H28FN3S
Molecular Weight337.51 g/mol
Exact Mass337.20
IUPAC Name2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine
SMILESCNCC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3S/c1-20-12-16(15-2-4-17(19)5-3-15)6-7-21-13-18(14-21)22-8-10-23-11-9-22/h2-5,16,18,20H,6-14H2,1H3
InChIKeyNZBIBDUDNNLOOY-UHFFFAOYSA-N
XLogP2.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine (CID 58683526) is 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine is CNCC(CCN1CC(N2CCSCC2)C1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
The InChIKey is NZBIBDUDNNLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3S/c1-20-12-16(15-2-4-17(19)5-3-15)6-7-21-13-18(14-21)22-8-10-23-11-9-22/h2-5,16,18,20H,6-14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine has a molecular weight of 337.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine is sourced from PubChem (CID 58683526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).