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

C26H38N4OS — CID 88958437

IUPAC[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
SMILESCc1ccc(N2CCN(CCCCCCCCOc3cccc(NC(N)=S)c3)CC2)cc1
InChIInChI=1S/C26H38N4OS/c1-22-11-13-24(14-12-22)30-18-16-29(17-19-30)15-6-4-2-3-5-7-20-31-25-10-8-9-23(21-25)28-26(27)32/h8-14,21H,2-7,15-20H2,1H3,(H3,27,28,32)
InChIKeyCHYNQIJJNUTYMF-UHFFFAOYSA-N
MW454.68 g/mol
LogP5.19
Rot. Bonds12

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

[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea (PubChem CID 88958437) has the molecular formula C26H38N4OS and a molecular weight of 454.68 g/mol. Its IUPAC name is [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
PubChem CID88958437
Molecular FormulaC26H38N4OS
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
SMILESCc1ccc(N2CCN(CCCCCCCCOc3cccc(NC(N)=S)c3)CC2)cc1
InChIInChI=1S/C26H38N4OS/c1-22-11-13-24(14-12-22)30-18-16-29(17-19-30)15-6-4-2-3-5-7-20-31-25-10-8-9-23(21-25)28-26(27)32/h8-14,21H,2-7,15-20H2,1H3,(H3,27,28,32)
InChIKeyCHYNQIJJNUTYMF-UHFFFAOYSA-N
XLogP5.19
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 25126008
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312
[3-(7-phenylheptoxy)phenyl]thiourea
CID 24798539
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
[3-[5-[4-(diethylamino)phenoxy]pentoxy]phenyl]thiourea
CID 24798089
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
2-[[3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]guanidine
CID 91045030
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063

Frequently Asked Questions

What is the IUPAC name of [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
The IUPAC name of [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea (CID 88958437) is [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea.
What is the SMILES notation for [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
The canonical SMILES for [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea is Cc1ccc(N2CCN(CCCCCCCCOc3cccc(NC(N)=S)c3)CC2)cc1.
What is the InChIKey of [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
The InChIKey is CHYNQIJJNUTYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4OS/c1-22-11-13-24(14-12-22)30-18-16-29(17-19-30)15-6-4-2-3-5-7-20-31-25-10-8-9-23(21-25)28-26(27)32/h8-14,21H,2-7,15-20H2,1H3,(H3,27,28,32).
What are the key properties of [3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea?
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea has a molecular weight of 454.68 g/mol, XLogP of 5.19, 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-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea is sourced from PubChem (CID 88958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).