2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide

C19H18FN3OS — CID 143467954

IUPAC2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide
SMILESCC(C(=O)NC(=S)N[C@@H](C)c1ccccc1F)c1ccc(C#N)cc1
InChIInChI=1S/C19H18FN3OS/c1-12(15-9-7-14(11-21)8-10-15)18(24)23-19(25)22-13(2)16-5-3-4-6-17(16)20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)/t12?,13-/m0/s1
InChIKeyGSLUSUKSBYRARP-ABLWVSNPSA-N
MW355.44 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide

2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide (PubChem CID 143467954) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide
PubChem CID143467954
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide
SMILESCC(C(=O)NC(=S)N[C@@H](C)c1ccccc1F)c1ccc(C#N)cc1
InChIInChI=1S/C19H18FN3OS/c1-12(15-9-7-14(11-21)8-10-15)18(24)23-19(25)22-13(2)16-5-3-4-6-17(16)20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)/t12?,13-/m0/s1
InChIKeyGSLUSUKSBYRARP-ABLWVSNPSA-N
XLogP3.55
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide (CID 143467954) is 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide is CC(C(=O)NC(=S)N[C@@H](C)c1ccccc1F)c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide?
The InChIKey is GSLUSUKSBYRARP-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-12(15-9-7-14(11-21)8-10-15)18(24)23-19(25)22-13(2)16-5-3-4-6-17(16)20/h3-10,12-13H,1-2H3,(H2,22,23,24,25)/t12?,13-/m0/s1.
What are the key properties of 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide?
2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide has a molecular weight of 355.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide is sourced from PubChem (CID 143467954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).