1-acetamido-3-(3-fluorophenyl)thiourea

C9H10FN3OS — CID 2819305

IUPAC1-acetamido-3-(3-fluorophenyl)thiourea
SMILESCC(=O)NNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C9H10FN3OS/c1-6(14)12-13-9(15)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15)
InChIKeyHVLLFJFTHYOZOA-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.16
Rot. Bonds1

About 1-acetamido-3-(3-fluorophenyl)thiourea

1-acetamido-3-(3-fluorophenyl)thiourea (PubChem CID 2819305) has the molecular formula C9H10FN3OS and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-acetamido-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-acetamido-3-(3-fluorophenyl)thiourea
PubChem CID2819305
Molecular FormulaC9H10FN3OS
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name1-acetamido-3-(3-fluorophenyl)thiourea
SMILESCC(=O)NNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C9H10FN3OS/c1-6(14)12-13-9(15)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15)
InChIKeyHVLLFJFTHYOZOA-UHFFFAOYSA-N
XLogP1.16
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-acetamido-3-(3-fluorophenyl)thiourea (CID 2819305) is 1-acetamido-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-acetamido-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-acetamido-3-(3-fluorophenyl)thiourea is CC(=O)NNC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-acetamido-3-(3-fluorophenyl)thiourea?
The InChIKey is HVLLFJFTHYOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3OS/c1-6(14)12-13-9(15)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15).
What are the key properties of 1-acetamido-3-(3-fluorophenyl)thiourea?
1-acetamido-3-(3-fluorophenyl)thiourea has a molecular weight of 227.26 g/mol, XLogP of 1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 2819305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).