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

C21H28N4OS — CID 25125678

IUPAC[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H28N4OS/c22-21(27)23-18-7-6-10-20(17-18)26-16-5-4-11-24-12-14-25(15-13-24)19-8-2-1-3-9-19/h1-3,6-10,17H,4-5,11-16H2,(H3,22,23,27)
InChIKeyGHFUBGZNFMPCQF-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.32
Rot. Bonds8

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

[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea (PubChem CID 25125678) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
PubChem CID25125678
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H28N4OS/c22-21(27)23-18-7-6-10-20(17-18)26-16-5-4-11-24-12-14-25(15-13-24)19-8-2-1-3-9-19/h1-3,6-10,17H,4-5,11-16H2,(H3,22,23,27)
InChIKeyGHFUBGZNFMPCQF-UHFFFAOYSA-N
XLogP3.32
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.32
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-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 25126008
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
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
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
CID 91045030
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
CID 88680326
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea?
The IUPAC name of [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea (CID 25125678) is [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea.
What is the SMILES notation for [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea?
The canonical SMILES for [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea?
The InChIKey is GHFUBGZNFMPCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c22-21(27)23-18-7-6-10-20(17-18)26-16-5-4-11-24-12-14-25(15-13-24)19-8-2-1-3-9-19/h1-3,6-10,17H,4-5,11-16H2,(H3,22,23,27).
What are the key properties of [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea?
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea has a molecular weight of 384.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea is sourced from PubChem (CID 25125678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).