N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide

C23H23FN2O2S2 — CID 87546504

IUPACN-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide
SMILESCCN(C(=O)Cc1ccccc1)C(=S)N(CC)c1ccc(Oc2ccsc2)c(F)c1
InChIInChI=1S/C23H23FN2O2S2/c1-3-25(18-10-11-21(20(24)15-18)28-19-12-13-30-16-19)23(29)26(4-2)22(27)14-17-8-6-5-7-9-17/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeySEDLJTKCYNGCQZ-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.88
Rot. Bonds7

About N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide

N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide (PubChem CID 87546504) has the molecular formula C23H23FN2O2S2 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide
PubChem CID87546504
Molecular FormulaC23H23FN2O2S2
Molecular Weight442.58 g/mol
Exact Mass442.12
IUPAC NameN-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide
SMILESCCN(C(=O)Cc1ccccc1)C(=S)N(CC)c1ccc(Oc2ccsc2)c(F)c1
InChIInChI=1S/C23H23FN2O2S2/c1-3-25(18-10-11-21(20(24)15-18)28-19-12-13-30-16-19)23(29)26(4-2)22(27)14-17-8-6-5-7-9-17/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeySEDLJTKCYNGCQZ-UHFFFAOYSA-N
XLogP5.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide (CID 87546504) is N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide is CCN(C(=O)Cc1ccccc1)C(=S)N(CC)c1ccc(Oc2ccsc2)c(F)c1.
What is the InChIKey of N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is SEDLJTKCYNGCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S2/c1-3-25(18-10-11-21(20(24)15-18)28-19-12-13-30-16-19)23(29)26(4-2)22(27)14-17-8-6-5-7-9-17/h5-13,15-16H,3-4,14H2,1-2H3.
What are the key properties of N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide?
N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 442.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[ethyl-(3-fluoro-4-thiophen-3-yloxyphenyl)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87546504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).