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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide
CID 123618863
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741
7-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339838
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-amine
CID 60918157
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
5-[4-(2-fluorophenyl)piperazin-1-yl]-N'-hydroxypentanimidamide
CID 76905940
1-[3-[5-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306524
1-[3-[7-[3-(4-chlorophenyl)-2-sulfanylideneimidazolidin-1-yl]heptoxy]phenyl]-1-sulfanylurea
CID 87307262
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
1-[3-[5-[3-(4-benzylphenyl)-2-oxoimidazolidin-1-yl]pentoxy]phenyl]-1-sulfanylurea
CID 87306839
4-butoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42267156

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).