1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea

C17H20FN3OS2 — CID 43076002

IUPAC1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C17H20FN3OS2/c1-24-10-4-9-20-17(23)21-12-13-5-3-8-19-16(13)22-15-7-2-6-14(18)11-15/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,20,21,23)
InChIKeyWUWYAORJADTSOZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.73
Rot. Bonds8

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 43076002) has the molecular formula C17H20FN3OS2 and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID43076002
Molecular FormulaC17H20FN3OS2
Molecular Weight365.50 g/mol
Exact Mass365.10
IUPAC Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C17H20FN3OS2/c1-24-10-4-9-20-17(23)21-12-13-5-3-8-19-16(13)22-15-7-2-6-14(18)11-15/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,20,21,23)
InChIKeyWUWYAORJADTSOZ-UHFFFAOYSA-N
XLogP3.73
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea (CID 43076002) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is WUWYAORJADTSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS2/c1-24-10-4-9-20-17(23)21-12-13-5-3-8-19-16(13)22-15-7-2-6-14(18)11-15/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea?
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 365.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 43076002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).