1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea

C20H25FN4O2S — CID 91139201

IUPAC1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C20H25FN4O2S/c21-18-7-1-2-8-19(18)24-12-10-23(11-13-24)9-4-14-27-17-6-3-5-16(15-17)25(28)20(22)26/h1-3,5-8,15,28H,4,9-14H2,(H2,22,26)
InChIKeyRILFBGZECKORCC-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.15
Rot. Bonds7

About 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea

1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea (PubChem CID 91139201) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea
PubChem CID91139201
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc(OCCCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C20H25FN4O2S/c21-18-7-1-2-8-19(18)24-12-10-23(11-13-24)9-4-14-27-17-6-3-5-16(15-17)25(28)20(22)26/h1-3,5-8,15,28H,4,9-14H2,(H2,22,26)
InChIKeyRILFBGZECKORCC-UHFFFAOYSA-N
XLogP3.15
TPSA62.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea?
The IUPAC name of 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea (CID 91139201) is 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea is NC(=O)N(S)c1cccc(OCCCN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea?
The InChIKey is RILFBGZECKORCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c21-18-7-1-2-8-19(18)24-12-10-23(11-13-24)9-4-14-27-17-6-3-5-16(15-17)25(28)20(22)26/h1-3,5-8,15,28H,4,9-14H2,(H2,22,26).
What are the key properties of 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea?
1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea has a molecular weight of 404.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]-1-sulfanylurea is sourced from PubChem (CID 91139201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).