1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea

C21H27FN4OS — CID 3242768

IUPAC1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H27FN4OS/c1-28-18-9-7-17(8-10-18)24-21(27)23-11-4-12-25-13-15-26(16-14-25)20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27)
InChIKeyWOHOPYMSIBACDV-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.88
Rot. Bonds7

About 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea

1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 3242768) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID3242768
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H27FN4OS/c1-28-18-9-7-17(8-10-18)24-21(27)23-11-4-12-25-13-15-26(16-14-25)20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27)
InChIKeyWOHOPYMSIBACDV-UHFFFAOYSA-N
XLogP3.88
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea (CID 3242768) is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is WOHOPYMSIBACDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-28-18-9-7-17(8-10-18)24-21(27)23-11-4-12-25-13-15-26(16-14-25)20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea?
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 402.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 3242768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).