N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C12H13FN2O2S — CID 110695445

IUPACN-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C1CSCC(C(=O)NCc2ccccc2F)N1
InChIInChI=1S/C12H13FN2O2S/c13-9-4-2-1-3-8(9)5-14-12(17)10-6-18-7-11(16)15-10/h1-4,10H,5-7H2,(H,14,17)(H,15,16)
InChIKeyFHQYXCYYCVNWJD-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.67
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695445) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID110695445
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC NameN-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C1CSCC(C(=O)NCc2ccccc2F)N1
InChIInChI=1S/C12H13FN2O2S/c13-9-4-2-1-3-8(9)5-14-12(17)10-6-18-7-11(16)15-10/h1-4,10H,5-7H2,(H,14,17)(H,15,16)
InChIKeyFHQYXCYYCVNWJD-UHFFFAOYSA-N
XLogP0.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(5-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-4-carboxamide
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N-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
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N-[(2-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110475894
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]thiomorpholine-3-carboxamide
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N-[(2-fluorophenyl)methyl]oxolane-3-carboxamide
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(4R)-N-[(2-ethylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
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5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 110695445) is N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is O=C1CSCC(C(=O)NCc2ccccc2F)N1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is FHQYXCYYCVNWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-9-4-2-1-3-8(9)5-14-12(17)10-6-18-7-11(16)15-10/h1-4,10H,5-7H2,(H,14,17)(H,15,16).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 268.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).