3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid

C10H10FNO2S2 — CID 3481241

IUPAC3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid
SMILESO=C(O)CCSC(=S)Nc1cccc(F)c1
InChIInChI=1S/C10H10FNO2S2/c11-7-2-1-3-8(6-7)12-10(15)16-5-4-9(13)14/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
InChIKeyPXCIQKJQAFWSDK-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.73
Rot. Bonds4

About 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid

3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid (PubChem CID 3481241) has the molecular formula C10H10FNO2S2 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid
PubChem CID3481241
Molecular FormulaC10H10FNO2S2
Molecular Weight259.33 g/mol
Exact Mass259.01
IUPAC Name3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid
SMILESO=C(O)CCSC(=S)Nc1cccc(F)c1
InChIInChI=1S/C10H10FNO2S2/c11-7-2-1-3-8(6-7)12-10(15)16-5-4-9(13)14/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
InChIKeyPXCIQKJQAFWSDK-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.73
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 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid (CID 3481241) is 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid is O=C(O)CCSC(=S)Nc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid?
The InChIKey is PXCIQKJQAFWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S2/c11-7-2-1-3-8(6-7)12-10(15)16-5-4-9(13)14/h1-3,6H,4-5H2,(H,12,15)(H,13,14).
What are the key properties of 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid?
3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid has a molecular weight of 259.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)carbamothioylsulfanyl]propanoic acid is sourced from PubChem (CID 3481241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).