2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide

C15H21FN2O3S — CID 138018399

IUPAC2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide
SMILES[H]N=S1(=O)CCC(N(C)C(=O)C(CC)Oc2ccccc2F)C1
InChIInChI=1S/C15H21FN2O3S/c1-3-13(21-14-7-5-4-6-12(14)16)15(19)18(2)11-8-9-22(17,20)10-11/h4-7,11,13,17H,3,8-10H2,1-2H3
InChIKeyWGDSHMXZSMNFHX-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.26
Rot. Bonds5

About 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide

2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide (PubChem CID 138018399) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide
PubChem CID138018399
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide
SMILES[H]N=S1(=O)CCC(N(C)C(=O)C(CC)Oc2ccccc2F)C1
InChIInChI=1S/C15H21FN2O3S/c1-3-13(21-14-7-5-4-6-12(14)16)15(19)18(2)11-8-9-22(17,20)10-11/h4-7,11,13,17H,3,8-10H2,1-2H3
InChIKeyWGDSHMXZSMNFHX-UHFFFAOYSA-N
XLogP2.26
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide (CID 138018399) is 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide is [H]N=S1(=O)CCC(N(C)C(=O)C(CC)Oc2ccccc2F)C1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide?
The InChIKey is WGDSHMXZSMNFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-3-13(21-14-7-5-4-6-12(14)16)15(19)18(2)11-8-9-22(17,20)10-11/h4-7,11,13,17H,3,8-10H2,1-2H3.
What are the key properties of 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide?
2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide has a molecular weight of 328.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide is sourced from PubChem (CID 138018399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).