[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea

C25H35FN4OS — CID 25126008

IUPAC[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H35FN4OS/c26-21-10-12-23(13-11-21)30-17-15-29(16-18-30)14-5-3-1-2-4-6-19-31-24-9-7-8-22(20-24)28-25(27)32/h7-13,20H,1-6,14-19H2,(H3,27,28,32)
InChIKeyHRPBRPHDLVQDLU-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.02
Rot. Bonds12

About [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea

[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea (PubChem CID 25126008) has the molecular formula C25H35FN4OS and a molecular weight of 458.65 g/mol. Its IUPAC name is [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
PubChem CID25126008
Molecular FormulaC25H35FN4OS
Molecular Weight458.65 g/mol
Exact Mass458.25
IUPAC Name[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H35FN4OS/c26-21-10-12-23(13-11-21)30-17-15-29(16-18-30)14-5-3-1-2-4-6-19-31-24-9-7-8-22(20-24)28-25(27)32/h7-13,20H,1-6,14-19H2,(H3,27,28,32)
InChIKeyHRPBRPHDLVQDLU-UHFFFAOYSA-N
XLogP5.02
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.02
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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Related Compounds

[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365
2-(3-fluorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 34999063
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
N-(4-fluorophenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]acetamide
CID 8804901
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
CID 91045030

Frequently Asked Questions

What is the IUPAC name of [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
The IUPAC name of [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea (CID 25126008) is [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea.
What is the SMILES notation for [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
The canonical SMILES for [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCCCCN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
The InChIKey is HRPBRPHDLVQDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4OS/c26-21-10-12-23(13-11-21)30-17-15-29(16-18-30)14-5-3-1-2-4-6-19-31-24-9-7-8-22(20-24)28-25(27)32/h7-13,20H,1-6,14-19H2,(H3,27,28,32).
What are the key properties of [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea has a molecular weight of 458.65 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea is sourced from PubChem (CID 25126008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).