1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea

C26H36FN3O2S — CID 18623189

IUPAC1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)C2CCN(CCCOCCc3ccc(F)cc3)CC2)c(CO)c1
InChIInChI=1S/C26H36FN3O2S/c1-20-4-9-25(22(18-20)19-31)28-26(33)29(2)24-10-14-30(15-11-24)13-3-16-32-17-12-21-5-7-23(27)8-6-21/h4-9,18,24,31H,3,10-17,19H2,1-2H3,(H,28,33)
InChIKeyCVSLYNIMJQSRNX-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.37
Rot. Bonds10

About 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea

1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea (PubChem CID 18623189) has the molecular formula C26H36FN3O2S and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea
PubChem CID18623189
Molecular FormulaC26H36FN3O2S
Molecular Weight473.66 g/mol
Exact Mass473.25
IUPAC Name1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea
SMILESCc1ccc(NC(=S)N(C)C2CCN(CCCOCCc3ccc(F)cc3)CC2)c(CO)c1
InChIInChI=1S/C26H36FN3O2S/c1-20-4-9-25(22(18-20)19-31)28-26(33)29(2)24-10-14-30(15-11-24)13-3-16-32-17-12-21-5-7-23(27)8-6-21/h4-9,18,24,31H,3,10-17,19H2,1-2H3,(H,28,33)
InChIKeyCVSLYNIMJQSRNX-UHFFFAOYSA-N
XLogP4.37
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.37
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-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea?
The IUPAC name of 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea (CID 18623189) is 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea.
What is the SMILES notation for 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea?
The canonical SMILES for 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea is Cc1ccc(NC(=S)N(C)C2CCN(CCCOCCc3ccc(F)cc3)CC2)c(CO)c1.
What is the InChIKey of 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea?
The InChIKey is CVSLYNIMJQSRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2S/c1-20-4-9-25(22(18-20)19-31)28-26(33)29(2)24-10-14-30(15-11-24)13-3-16-32-17-12-21-5-7-23(27)8-6-21/h4-9,18,24,31H,3,10-17,19H2,1-2H3,(H,28,33).
What are the key properties of 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea?
1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea has a molecular weight of 473.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)-4-methylphenyl]-1-methylthiourea is sourced from PubChem (CID 18623189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).