1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea

C14H13FN2S2 — CID 2731254

IUPAC1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C14H13FN2S2/c1-19-13-4-2-3-12(9-13)17-14(18)16-11-7-5-10(15)6-8-11/h2-9H,1H3,(H2,16,17,18)
InChIKeyLQVHUUVFQRNPHG-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.36
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2731254) has the molecular formula C14H13FN2S2 and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2731254
Molecular FormulaC14H13FN2S2
Molecular Weight292.40 g/mol
Exact Mass292.05
IUPAC Name1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C14H13FN2S2/c1-19-13-4-2-3-12(9-13)17-14(18)16-11-7-5-10(15)6-8-11/h2-9H,1H3,(H2,16,17,18)
InChIKeyLQVHUUVFQRNPHG-UHFFFAOYSA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 2731254) is 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is LQVHUUVFQRNPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S2/c1-19-13-4-2-3-12(9-13)17-14(18)16-11-7-5-10(15)6-8-11/h2-9H,1H3,(H2,16,17,18).
What are the key properties of 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 292.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2731254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).