[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea

C22H30N4OS — CID 25126004

IUPAC[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H30N4OS/c23-22(28)24-19-8-7-11-21(18-19)27-17-6-2-5-12-25-13-15-26(16-14-25)20-9-3-1-4-10-20/h1,3-4,7-11,18H,2,5-6,12-17H2,(H3,23,24,28)
InChIKeyZHNQMMDJXLAOQD-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.71
Rot. Bonds9

About [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea

[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea (PubChem CID 25126004) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
PubChem CID25126004
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H30N4OS/c23-22(28)24-19-8-7-11-21(18-19)27-17-6-2-5-12-25-13-15-26(16-14-25)20-9-3-1-4-10-20/h1,3-4,7-11,18H,2,5-6,12-17H2,(H3,23,24,28)
InChIKeyZHNQMMDJXLAOQD-UHFFFAOYSA-N
XLogP3.71
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.71
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-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 25126008
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
CID 8614615
N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride
CID 23623033
N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
CID 88680326
1-[5-(2,3-dihydro-1H-inden-5-yloxy)pentyl]-4-phenylpiperazine;hydrochloride
CID 45260941
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
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-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea (CID 25126004) is [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea?
The InChIKey is ZHNQMMDJXLAOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c23-22(28)24-19-8-7-11-21(18-19)27-17-6-2-5-12-25-13-15-26(16-14-25)20-9-3-1-4-10-20/h1,3-4,7-11,18H,2,5-6,12-17H2,(H3,23,24,28).
What are the key properties of [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea?
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea has a molecular weight of 398.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea is sourced from PubChem (CID 25126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).